N-[5-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

C26H36N4O4S — CID 58529251

IUPACN-[5-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)CCc2ccc3ncn(CCN(C)C)c3c2)c(C)c1
InChIInChI=1S/C26H36N4O4S/c1-19-15-23(34-6)16-20(2)26(19)35(32,33)29(5)12-11-22(31)9-7-21-8-10-24-25(17-21)30(18-27-24)14-13-28(3)4/h8,10,15-18H,7,9,11-14H2,1-6H3
InChIKeyWSVWUQWEPKTGFN-UHFFFAOYSA-N
MW500.67 g/mol
LogP3.44
Rot. Bonds12

About N-[5-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

N-[5-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (PubChem CID 58529251) has the molecular formula C26H36N4O4S and a molecular weight of 500.67 g/mol. Its IUPAC name is N-[5-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
PubChem CID58529251
Molecular FormulaC26H36N4O4S
Molecular Weight500.67 g/mol
Exact Mass500.25
IUPAC NameN-[5-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)CCc2ccc3ncn(CCN(C)C)c3c2)c(C)c1
InChIInChI=1S/C26H36N4O4S/c1-19-15-23(34-6)16-20(2)26(19)35(32,33)29(5)12-11-22(31)9-7-21-8-10-24-25(17-21)30(18-27-24)14-13-28(3)4/h8,10,15-18H,7,9,11-14H2,1-6H3
InChIKeyWSVWUQWEPKTGFN-UHFFFAOYSA-N
XLogP3.44
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 59597755
4-methoxy-N,2,6-trimethyl-N-[5-[3-(4-methylpiperazin-1-yl)phenyl]-3-oxopentyl]benzenesulfonamide
CID 58116336
N-[5-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylphenyl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116368
N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116404
N-[4-(4-aminophenyl)-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116192
N-[4-[2-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116413
N-[[1-[2-(dimethylamino)ethyl]indol-6-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide
CID 59597842
N-[3-(dimethylamino)propyl]-4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]-N-methylbenzamide
CID 58116062
4-methoxy-N,2,6-trimethyl-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]-3-oxobutyl]benzenesulfonamide
CID 58116121
N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide
CID 58116260
4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoylamino]phenyl]butanamide
CID 59597782
4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide
CID 58116179

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[5-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (CID 58529251) is N-[5-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[5-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[5-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)CCc2ccc3ncn(CCN(C)C)c3c2)c(C)c1.
What is the InChIKey of N-[5-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The InChIKey is WSVWUQWEPKTGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4S/c1-19-15-23(34-6)16-20(2)26(19)35(32,33)29(5)12-11-22(31)9-7-21-8-10-24-25(17-21)30(18-27-24)14-13-28(3)4/h8,10,15-18H,7,9,11-14H2,1-6H3.
What are the key properties of N-[5-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
N-[5-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide has a molecular weight of 500.67 g/mol, XLogP of 3.44, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-3-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 58529251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).