N-[4-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine;N,N-dimethyl-2-piperidin-4-ylethanamine;1-fluoro-2-methyl-4-nitrobenzene;hydrochloride

C62H97ClFN9O8S — CID 159745291

IUPACN-[4-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine;N,N-dimethyl-2-piperidin-4-ylethanamine;1-fluoro-2-methyl-4-nitrobenzene;hydrochloride
SMILESCN(C)CCC1CCNCC1.COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Cc2ccc(N3CCC(CCN(C)C)CC3)c(C)c2)c(C)c1.Cc1cc([N+](=O)[O-])ccc1F.Cc1cc([N+](=O)[O-])ccc1N1CCC(CCN(C)C)CC1.Cl
InChIInChI=1S/C30H45N3O4S.C16H25N3O2.C9H20N2.C7H6FNO2.ClH/c1-22-18-26(8-9-29(22)33-16-11-25(12-17-33)10-14-31(4)5)21-27(34)13-15-32(6)38(35,36)30-23(2)19-28(37-7)20-24(30)3;1-13-12-15(19(20)21)4-5-16(13)18-10-7-14(8-11-18)6-9-17(2)3;1-11(2)8-5-9-3-6-10-7-4-9;1-5-4-6(9(10)11)2-3-7(5)8;/h8-9,18-20,25H,10-17,21H2,1-7H3;4-5,12,14H,6-11H2,1-3H3;9-10H,3-8H2,1-2H3;2-4H,1H3;1H
InChIKeyWKGIZWPCQJNTJW-UHFFFAOYSA-N
MW1183.03 g/mol
LogP11.08
Rot. Bonds21

About N-[4-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine;N,N-dimethyl-2-piperidin-4-ylethanamine;1-fluoro-2-methyl-4-nitrobenzene;hydrochloride

N-[4-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine;N,N-dimethyl-2-piperidin-4-ylethanamine;1-fluoro-2-methyl-4-nitrobenzene;hydrochloride (PubChem CID 159745291) has the molecular formula C62H97ClFN9O8S and a molecular weight of 1183.03 g/mol. Its IUPAC name is N-[4-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine;N,N-dimethyl-2-piperidin-4-ylethanamine;1-fluoro-2-methyl-4-nitrobenzene;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine;N,N-dimethyl-2-piperidin-4-ylethanamine;1-fluoro-2-methyl-4-nitrobenzene;hydrochloride
PubChem CID159745291
Molecular FormulaC62H97ClFN9O8S
Molecular Weight1183.03 g/mol
Exact Mass1181.69
IUPAC NameN-[4-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine;N,N-dimethyl-2-piperidin-4-ylethanamine;1-fluoro-2-methyl-4-nitrobenzene;hydrochloride
SMILESCN(C)CCC1CCNCC1.COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Cc2ccc(N3CCC(CCN(C)C)CC3)c(C)c2)c(C)c1.Cc1cc([N+](=O)[O-])ccc1F.Cc1cc([N+](=O)[O-])ccc1N1CCC(CCN(C)C)CC1.Cl
InChIInChI=1S/C30H45N3O4S.C16H25N3O2.C9H20N2.C7H6FNO2.ClH/c1-22-18-26(8-9-29(22)33-16-11-25(12-17-33)10-14-31(4)5)21-27(34)13-15-32(6)38(35,36)30-23(2)19-28(37-7)20-24(30)3;1-13-12-15(19(20)21)4-5-16(13)18-10-7-14(8-11-18)6-9-17(2)3;1-11(2)8-5-9-3-6-10-7-4-9;1-5-4-6(9(10)11)2-3-7(5)8;/h8-9,18-20,25H,10-17,21H2,1-7H3;4-5,12,14H,6-11H2,1-3H3;9-10H,3-8H2,1-2H3;2-4H,1H3;1H
InChIKeyWKGIZWPCQJNTJW-UHFFFAOYSA-N
XLogP11.08
TPSA178.19 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.03
LogP ≤ 511.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine;N,N-dimethyl-2-piperidin-4-ylethanamine;1-fluoro-2-methyl-4-nitrobenzene;hydrochloride with MolForge

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Related Compounds

N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine
CID 59597809
4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylaniline;N-[4-[4-[4-(diethylaminomethyl)piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl formate;hydrochloride
CID 159406148
N-[2-[3-[3-[4-(dimethylamino)piperidin-1-yl]phenyl]-2-oxopropoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine;N,N-dimethylpiperidin-4-amine;1-fluoro-3-nitrobenzene
CID 158718993
4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide
CID 58116179
4-methoxy-N,2,6-trimethyl-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]-3-oxobutyl]benzenesulfonamide
CID 58116121
N-[4-(4-aminophenyl)-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116192
tert-butyl N-[1-[4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]phenyl]piperidin-4-yl]-N-methylcarbamate;4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide
CID 158207028
N-[4-[6-[4-(diethylaminomethyl)piperidin-1-yl]pyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116138
N-[3-(dimethylamino)propyl]-4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]-N-methylbenzamide
CID 58116062
N-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methoxyphenyl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide
CID 143632436
N-[4-[4-(dimethylamino)piperidin-1-yl]-5-fluoro-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 59598078
4-methoxy-N,2,6-trimethyl-N-[2-[[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]amino]ethyl]benzenesulfonamide
CID 58116370

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine;N,N-dimethyl-2-piperidin-4-ylethanamine;1-fluoro-2-methyl-4-nitrobenzene;hydrochloride?
The IUPAC name of N-[4-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine;N,N-dimethyl-2-piperidin-4-ylethanamine;1-fluoro-2-methyl-4-nitrobenzene;hydrochloride (CID 159745291) is N-[4-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine;N,N-dimethyl-2-piperidin-4-ylethanamine;1-fluoro-2-methyl-4-nitrobenzene;hydrochloride.
What is the SMILES notation for N-[4-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine;N,N-dimethyl-2-piperidin-4-ylethanamine;1-fluoro-2-methyl-4-nitrobenzene;hydrochloride?
The canonical SMILES for N-[4-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine;N,N-dimethyl-2-piperidin-4-ylethanamine;1-fluoro-2-methyl-4-nitrobenzene;hydrochloride is CN(C)CCC1CCNCC1.COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Cc2ccc(N3CCC(CCN(C)C)CC3)c(C)c2)c(C)c1.Cc1cc([N+](=O)[O-])ccc1F.Cc1cc([N+](=O)[O-])ccc1N1CCC(CCN(C)C)CC1.Cl.
What is the InChIKey of N-[4-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine;N,N-dimethyl-2-piperidin-4-ylethanamine;1-fluoro-2-methyl-4-nitrobenzene;hydrochloride?
The InChIKey is WKGIZWPCQJNTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O4S.C16H25N3O2.C9H20N2.C7H6FNO2.ClH/c1-22-18-26(8-9-29(22)33-16-11-25(12-17-33)10-14-31(4)5)21-27(34)13-15-32(6)38(35,36)30-23(2)19-28(37-7)20-24(30)3;1-13-12-15(19(20)21)4-5-16(13)18-10-7-14(8-11-18)6-9-17(2)3;1-11(2)8-5-9-3-6-10-7-4-9;1-5-4-6(9(10)11)2-3-7(5)8;/h8-9,18-20,25H,10-17,21H2,1-7H3;4-5,12,14H,6-11H2,1-3H3;9-10H,3-8H2,1-2H3;2-4H,1H3;1H.
What are the key properties of N-[4-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine;N,N-dimethyl-2-piperidin-4-ylethanamine;1-fluoro-2-methyl-4-nitrobenzene;hydrochloride?
N-[4-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine;N,N-dimethyl-2-piperidin-4-ylethanamine;1-fluoro-2-methyl-4-nitrobenzene;hydrochloride has a molecular weight of 1183.03 g/mol, XLogP of 11.08, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine;N,N-dimethyl-2-piperidin-4-ylethanamine;1-fluoro-2-methyl-4-nitrobenzene;hydrochloride is sourced from PubChem (CID 159745291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).