2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide

C26H29ClN2O4S — CID 43902120

IUPAC2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide
SMILESCOc1ccc(N(CC(=O)NC(CC(C)C)c2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C26H29ClN2O4S/c1-19(2)16-24(20-10-6-4-7-11-20)28-26(30)18-29(21-14-15-25(33-3)23(27)17-21)34(31,32)22-12-8-5-9-13-22/h4-15,17,19,24H,16,18H2,1-3H3,(H,28,30)
InChIKeyPCJOKVNIOUOSCB-UHFFFAOYSA-N
MW501.05 g/mol
LogP5.45
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide

2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide (PubChem CID 43902120) has the molecular formula C26H29ClN2O4S and a molecular weight of 501.05 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide
PubChem CID43902120
Molecular FormulaC26H29ClN2O4S
Molecular Weight501.05 g/mol
Exact Mass500.15
IUPAC Name2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide
SMILESCOc1ccc(N(CC(=O)NC(CC(C)C)c2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C26H29ClN2O4S/c1-19(2)16-24(20-10-6-4-7-11-20)28-26(30)18-29(21-14-15-25(33-3)23(27)17-21)34(31,32)22-12-8-5-9-13-22/h4-15,17,19,24H,16,18H2,1-3H3,(H,28,30)
InChIKeyPCJOKVNIOUOSCB-UHFFFAOYSA-N
XLogP5.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.05
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902013
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(1-phenylpropyl)acetamide
CID 43902119
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30305612
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
CID 2284373
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43901953
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43875315
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(2R)-pentan-2-yl]acetamide
CID 7318612
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 30304078
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902138
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 30379033
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-propylacetamide
CID 53279027
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 30305601

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide (CID 43902120) is 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide is COc1ccc(N(CC(=O)NC(CC(C)C)c2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide?
The InChIKey is PCJOKVNIOUOSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4S/c1-19(2)16-24(20-10-6-4-7-11-20)28-26(30)18-29(21-14-15-25(33-3)23(27)17-21)34(31,32)22-12-8-5-9-13-22/h4-15,17,19,24H,16,18H2,1-3H3,(H,28,30).
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide?
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide has a molecular weight of 501.05 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide is sourced from PubChem (CID 43902120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).