2-chloro-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide

C26H29ClN2O5S — CID 99952414

IUPAC2-chloro-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCCOc1ccc([C@@H](C)NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1OCC
InChIInChI=1S/C26H29ClN2O5S/c1-5-33-24-14-9-19(15-25(24)34-6-2)18(4)28-26(30)22-16-20(10-13-23(22)27)29-35(31,32)21-11-7-17(3)8-12-21/h7-16,18,29H,5-6H2,1-4H3,(H,28,30)/t18-/m1/s1
InChIKeyCBVAEUOKEQUJJF-GOSISDBHSA-N
MW517.05 g/mol
LogP5.74
Rot. Bonds10

About 2-chloro-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide

2-chloro-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 99952414) has the molecular formula C26H29ClN2O5S and a molecular weight of 517.05 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide
PubChem CID99952414
Molecular FormulaC26H29ClN2O5S
Molecular Weight517.05 g/mol
Exact Mass516.15
IUPAC Name2-chloro-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCCOc1ccc([C@@H](C)NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1OCC
InChIInChI=1S/C26H29ClN2O5S/c1-5-33-24-14-9-19(15-25(24)34-6-2)18(4)28-26(30)22-16-20(10-13-23(22)27)29-35(31,32)21-11-7-17(3)8-12-21/h7-16,18,29H,5-6H2,1-4H3,(H,28,30)/t18-/m1/s1
InChIKeyCBVAEUOKEQUJJF-GOSISDBHSA-N
XLogP5.74
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.05
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methanesulfonamido)benzamide
CID 43916181
2-chloro-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-5-[(4-methylphenyl)sulfonylamino]benzamide
CID 100638516
2-chloro-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-5-[(4-methylphenyl)sulfonylamino]benzamide
CID 100638531
2-chloro-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-4-methylbenzamide
CID 100521380
2-chloro-N-[(1R)-1-(4-methoxyphenyl)propyl]-5-[(4-methylphenyl)sulfonylamino]benzamide
CID 92680132
2-chloro-N-[(4-methylphenyl)-phenylmethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide
CID 43916637
5-(benzenesulfonamido)-2-chloro-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
CID 30390651
2-chloro-N-[(4-ethoxyphenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]benzamide
CID 92671640
3,4-diethoxy-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzamide
CID 55346054
2-chloro-N-[1-(2-methoxyphenyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 133161311
2-chloro-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 94018888
2,6-dichloro-N-[1-(3,4-diethoxyphenyl)ethyl]benzamide
CID 112791671

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of 2-chloro-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide (CID 99952414) is 2-chloro-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for 2-chloro-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for 2-chloro-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide is CCOc1ccc([C@@H](C)NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1OCC.
What is the InChIKey of 2-chloro-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is CBVAEUOKEQUJJF-GOSISDBHSA-N. The full InChI is InChI=1S/C26H29ClN2O5S/c1-5-33-24-14-9-19(15-25(24)34-6-2)18(4)28-26(30)22-16-20(10-13-23(22)27)29-35(31,32)21-11-7-17(3)8-12-21/h7-16,18,29H,5-6H2,1-4H3,(H,28,30)/t18-/m1/s1.
What are the key properties of 2-chloro-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide?
2-chloro-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 517.05 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-5-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 99952414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).