4-(dimethylamino)-N-[5-(hydroxymethyl)nonan-5-yl]-2-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide

C27H42N2O4S — CID 54490927

IUPAC4-(dimethylamino)-N-[5-(hydroxymethyl)nonan-5-yl]-2-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
SMILESCCCCC(CO)(CCCC)N(C)S(=O)(=O)c1ccc(N(C)C)cc1Cc1ccc(OC)cc1
InChIInChI=1S/C27H42N2O4S/c1-7-9-17-27(21-30,18-10-8-2)29(5)34(31,32)26-16-13-24(28(3)4)20-23(26)19-22-11-14-25(33-6)15-12-22/h11-16,20,30H,7-10,17-19,21H2,1-6H3
InChIKeyXVQYGLSFZXFHRU-UHFFFAOYSA-N
MW490.71 g/mol
LogP5.08
Rot. Bonds14

About 4-(dimethylamino)-N-[5-(hydroxymethyl)nonan-5-yl]-2-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide

4-(dimethylamino)-N-[5-(hydroxymethyl)nonan-5-yl]-2-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide (PubChem CID 54490927) has the molecular formula C27H42N2O4S and a molecular weight of 490.71 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[5-(hydroxymethyl)nonan-5-yl]-2-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[5-(hydroxymethyl)nonan-5-yl]-2-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
PubChem CID54490927
Molecular FormulaC27H42N2O4S
Molecular Weight490.71 g/mol
Exact Mass490.29
IUPAC Name4-(dimethylamino)-N-[5-(hydroxymethyl)nonan-5-yl]-2-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
SMILESCCCCC(CO)(CCCC)N(C)S(=O)(=O)c1ccc(N(C)C)cc1Cc1ccc(OC)cc1
InChIInChI=1S/C27H42N2O4S/c1-7-9-17-27(21-30,18-10-8-2)29(5)34(31,32)26-16-13-24(28(3)4)20-23(26)19-22-11-14-25(33-6)15-12-22/h11-16,20,30H,7-10,17-19,21H2,1-6H3
InChIKeyXVQYGLSFZXFHRU-UHFFFAOYSA-N
XLogP5.08
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.71
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol
CID 143672432
ethane;2-[[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]sulfonylmethyl]-2-methylhexanal
CID 142219552
2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexan-1-ol
CID 10670491
2-[(2-benzyl-5-methoxyphenyl)sulfonylmethyl]-2-ethylhexanal
CID 22325202
2-[5-methoxy-2-[methyl(propyl)sulfamoyl]phenyl]acetic acid
CID 43659129
4-butyl-2-[(4-methoxyphenyl)methyl]phenol
CID 174629007
2-[2-(dimethylsulfamoyl)-5-methoxyphenyl]acetic acid
CID 16775359
N,N-dibutyl-2,4-dimethoxybenzenesulfonamide
CID 19682241
2-(4-butylphenyl)-1-(4-methoxyphenyl)ethanone
CID 86085296
2-[2-[ethyl(propyl)sulfamoyl]-5-methoxyphenyl]acetic acid
CID 43659128
1-butoxy-4-[(4-methoxyphenyl)methyl]benzene
CID 145063136
4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid
CID 100553172

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[5-(hydroxymethyl)nonan-5-yl]-2-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-(dimethylamino)-N-[5-(hydroxymethyl)nonan-5-yl]-2-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide (CID 54490927) is 4-(dimethylamino)-N-[5-(hydroxymethyl)nonan-5-yl]-2-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-(dimethylamino)-N-[5-(hydroxymethyl)nonan-5-yl]-2-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-(dimethylamino)-N-[5-(hydroxymethyl)nonan-5-yl]-2-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide is CCCCC(CO)(CCCC)N(C)S(=O)(=O)c1ccc(N(C)C)cc1Cc1ccc(OC)cc1.
What is the InChIKey of 4-(dimethylamino)-N-[5-(hydroxymethyl)nonan-5-yl]-2-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide?
The InChIKey is XVQYGLSFZXFHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O4S/c1-7-9-17-27(21-30,18-10-8-2)29(5)34(31,32)26-16-13-24(28(3)4)20-23(26)19-22-11-14-25(33-6)15-12-22/h11-16,20,30H,7-10,17-19,21H2,1-6H3.
What are the key properties of 4-(dimethylamino)-N-[5-(hydroxymethyl)nonan-5-yl]-2-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide?
4-(dimethylamino)-N-[5-(hydroxymethyl)nonan-5-yl]-2-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide has a molecular weight of 490.71 g/mol, XLogP of 5.08, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[5-(hydroxymethyl)nonan-5-yl]-2-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 54490927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).