N-[4-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-oxobutyl]-4-methoxy-N,2-dimethylbenzenesulfonamide

C26H37N3O4S — CID 58116140

IUPACN-[4-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-oxobutyl]-4-methoxy-N,2-dimethylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCC(=O)Cc2ccc(N3CCC(N(C)C)CC3)cc2)c(C)c1
InChIInChI=1S/C26H37N3O4S/c1-20-18-25(33-5)10-11-26(20)34(31,32)28(4)15-14-24(30)19-21-6-8-23(9-7-21)29-16-12-22(13-17-29)27(2)3/h6-11,18,22H,12-17,19H2,1-5H3
InChIKeyDFKUREMUOOCGTN-UHFFFAOYSA-N
MW487.67 g/mol
LogP3.36
Rot. Bonds10

About N-[4-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-oxobutyl]-4-methoxy-N,2-dimethylbenzenesulfonamide

N-[4-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-oxobutyl]-4-methoxy-N,2-dimethylbenzenesulfonamide (PubChem CID 58116140) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is N-[4-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-oxobutyl]-4-methoxy-N,2-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-oxobutyl]-4-methoxy-N,2-dimethylbenzenesulfonamide
PubChem CID58116140
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC NameN-[4-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-oxobutyl]-4-methoxy-N,2-dimethylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCC(=O)Cc2ccc(N3CCC(N(C)C)CC3)cc2)c(C)c1
InChIInChI=1S/C26H37N3O4S/c1-20-18-25(33-5)10-11-26(20)34(31,32)28(4)15-14-24(30)19-21-6-8-23(9-7-21)29-16-12-22(13-17-29)27(2)3/h6-11,18,22H,12-17,19H2,1-5H3
InChIKeyDFKUREMUOOCGTN-UHFFFAOYSA-N
XLogP3.36
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[2-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]ethoxy]acetamide
CID 143632519
4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide
CID 58116179
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-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 24849820
N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 59597790
N-[5-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylphenyl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116368
4-methoxy-N,2,6-trimethyl-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]-3-oxobutyl]benzenesulfonamide
CID 58116121
N-[4-[6-[4-(dimethylamino)piperidin-1-yl]-4-methylpyridazin-3-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116155
N-[4-(4-aminophenyl)-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116192
N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide
CID 59597502
3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]-N-[4-[(1-methylpiperidin-4-yl)methylamino]phenyl]propanamide
CID 143632335
N-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-methylpyridazin-3-yl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide
CID 143632101

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-oxobutyl]-4-methoxy-N,2-dimethylbenzenesulfonamide?
The IUPAC name of N-[4-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-oxobutyl]-4-methoxy-N,2-dimethylbenzenesulfonamide (CID 58116140) is N-[4-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-oxobutyl]-4-methoxy-N,2-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-oxobutyl]-4-methoxy-N,2-dimethylbenzenesulfonamide?
The canonical SMILES for N-[4-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-oxobutyl]-4-methoxy-N,2-dimethylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)CCC(=O)Cc2ccc(N3CCC(N(C)C)CC3)cc2)c(C)c1.
What is the InChIKey of N-[4-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-oxobutyl]-4-methoxy-N,2-dimethylbenzenesulfonamide?
The InChIKey is DFKUREMUOOCGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-20-18-25(33-5)10-11-26(20)34(31,32)28(4)15-14-24(30)19-21-6-8-23(9-7-21)29-16-12-22(13-17-29)27(2)3/h6-11,18,22H,12-17,19H2,1-5H3.
What are the key properties of N-[4-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-oxobutyl]-4-methoxy-N,2-dimethylbenzenesulfonamide?
N-[4-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-oxobutyl]-4-methoxy-N,2-dimethylbenzenesulfonamide has a molecular weight of 487.67 g/mol, XLogP of 3.36, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-oxobutyl]-4-methoxy-N,2-dimethylbenzenesulfonamide is sourced from PubChem (CID 58116140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).