N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide

C28H33N3O7S2 — CID 98397485

IUPACN-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCCC[C@@H]4C)c3)cc2)cc1
InChIInChI=1S/C28H33N3O7S2/c1-4-38-24-13-9-23(10-14-24)30-39(33,34)25-15-11-22(12-16-25)29-28(32)21-8-17-26(37-3)27(19-21)40(35,36)31-18-6-5-7-20(31)2/h8-17,19-20,30H,4-7,18H2,1-3H3,(H,29,32)/t20-/m0/s1
InChIKeyPTGQSEDOSALZPJ-FQEVSTJZSA-N
MW587.72 g/mol
LogP4.71
Rot. Bonds10

About N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide

N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide (PubChem CID 98397485) has the molecular formula C28H33N3O7S2 and a molecular weight of 587.72 g/mol. Its IUPAC name is N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
PubChem CID98397485
Molecular FormulaC28H33N3O7S2
Molecular Weight587.72 g/mol
Exact Mass587.18
IUPAC NameN-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCCC[C@@H]4C)c3)cc2)cc1
InChIInChI=1S/C28H33N3O7S2/c1-4-38-24-13-9-23(10-14-24)30-39(33,34)25-15-11-22(12-16-25)29-28(32)21-8-17-26(37-3)27(19-21)40(35,36)31-18-6-5-7-20(31)2/h8-17,19-20,30H,4-7,18H2,1-3H3,(H,29,32)/t20-/m0/s1
InChIKeyPTGQSEDOSALZPJ-FQEVSTJZSA-N
XLogP4.71
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.72
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-acetamidophenyl)-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 41101385
N-(4-chlorophenyl)-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 4794100
N-(3,5-dimethoxyphenyl)-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 46651292
4-methoxy-N-(6-methoxy-3-pyridinyl)-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 40647113
4-methoxy-3-(2-methylpiperidin-1-yl)sulfonyl-N-(6-piperidin-1-yl-3-pyridinyl)benzamide
CID 55496296
N-(3-chloro-4-fluorophenyl)-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 2683094
N-(2-ethylphenyl)-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 8839347
N-(3-acetamido-4-fluorophenyl)-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 24656097
N-(cyclopropylmethyl)-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 43050283
2,5-dimethoxy-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]benzenesulfonamide
CID 19684541
N-[3-(dimethylsulfamoyl)phenyl]-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 24685961
4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-prop-2-enylbenzamide
CID 9442145

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide (CID 98397485) is N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide is CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCCC[C@@H]4C)c3)cc2)cc1.
What is the InChIKey of N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide?
The InChIKey is PTGQSEDOSALZPJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H33N3O7S2/c1-4-38-24-13-9-23(10-14-24)30-39(33,34)25-15-11-22(12-16-25)29-28(32)21-8-17-26(37-3)27(19-21)40(35,36)31-18-6-5-7-20(31)2/h8-17,19-20,30H,4-7,18H2,1-3H3,(H,29,32)/t20-/m0/s1.
What are the key properties of N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide?
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide has a molecular weight of 587.72 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 98397485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).