N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide

C27H40N4O4S — CID 59597790

IUPACN-[4-[4-(dimethylamino)piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Nc2ccc(N3CCC(N(C)C)CC3)cc2C)c(C)c1
InChIInChI=1S/C27H40N4O4S/c1-19-16-23(31-14-10-22(11-15-31)29(4)5)8-9-25(19)28-26(32)12-13-30(6)36(33,34)27-20(2)17-24(35-7)18-21(27)3/h8-9,16-18,22H,10-15H2,1-7H3,(H,28,32)
InChIKeyLHFVNRDRAPQKMM-UHFFFAOYSA-N
MW516.71 g/mol
LogP3.80
Rot. Bonds9

About N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide

N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide (PubChem CID 59597790) has the molecular formula C27H40N4O4S and a molecular weight of 516.71 g/mol. Its IUPAC name is N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide.

Molecular Properties

Compound NameN-[4-[4-(dimethylamino)piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
PubChem CID59597790
Molecular FormulaC27H40N4O4S
Molecular Weight516.71 g/mol
Exact Mass516.28
IUPAC NameN-[4-[4-(dimethylamino)piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Nc2ccc(N3CCC(N(C)C)CC3)cc2C)c(C)c1
InChIInChI=1S/C27H40N4O4S/c1-19-16-23(31-14-10-22(11-15-31)29(4)5)8-9-25(19)28-26(32)12-13-30(6)36(33,34)27-20(2)17-24(35-7)18-21(27)3/h8-9,16-18,22H,10-15H2,1-7H3,(H,28,32)
InChIKeyLHFVNRDRAPQKMM-UHFFFAOYSA-N
XLogP3.80
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.71
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 24849820
N-[4-[4-(dimethylamino)piperidin-1-yl]-5-fluoro-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 59598078
N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 59597670
3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]propanamide
CID 24849236
4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide
CID 58116179
1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine;bis(N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide);2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid
CID 157489019
N-[5-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylphenyl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116368
N-[4-[4-(dimethylamino)azepan-1-yl]cyclohexa-1,5-dien-1-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 71129038
N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide
CID 59597502
N-[4-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-oxobutyl]-4-methoxy-N,2-dimethylbenzenesulfonamide
CID 58116140
N-[4-[6-[4-(dimethylamino)piperidin-1-yl]-4-methylpyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116155
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide?
The IUPAC name of N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide (CID 59597790) is N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide.
What is the SMILES notation for N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide?
The canonical SMILES for N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide is COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Nc2ccc(N3CCC(N(C)C)CC3)cc2C)c(C)c1.
What is the InChIKey of N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide?
The InChIKey is LHFVNRDRAPQKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O4S/c1-19-16-23(31-14-10-22(11-15-31)29(4)5)8-9-25(19)28-26(32)12-13-30(6)36(33,34)27-20(2)17-24(35-7)18-21(27)3/h8-9,16-18,22H,10-15H2,1-7H3,(H,28,32).
What are the key properties of N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide?
N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide has a molecular weight of 516.71 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide is sourced from PubChem (CID 59597790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).