2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide

C27H31ClN2O4S — CID 30401445

IUPAC2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)Cc2ccccc2)cc1Cl
InChIInChI=1S/C27H31ClN2O4S/c1-18-13-20(3)24(14-19(18)2)21(4)29-27(31)17-30(16-22-9-7-6-8-10-22)35(32,33)23-11-12-26(34-5)25(28)15-23/h6-15,21H,16-17H2,1-5H3,(H,29,31)/t21-/m0/s1
InChIKeyFQQSVPPLRSOIHR-NRFANRHFSA-N
MW515.08 g/mol
LogP5.34
Rot. Bonds9

About 2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide

2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide (PubChem CID 30401445) has the molecular formula C27H31ClN2O4S and a molecular weight of 515.08 g/mol. Its IUPAC name is 2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
PubChem CID30401445
Molecular FormulaC27H31ClN2O4S
Molecular Weight515.08 g/mol
Exact Mass514.17
IUPAC Name2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)Cc2ccccc2)cc1Cl
InChIInChI=1S/C27H31ClN2O4S/c1-18-13-20(3)24(14-19(18)2)21(4)29-27(31)17-30(16-22-9-7-6-8-10-22)35(32,33)23-11-12-26(34-5)25(28)15-23/h6-15,21H,16-17H2,1-5H3,(H,29,31)/t21-/m0/s1
InChIKeyFQQSVPPLRSOIHR-NRFANRHFSA-N
XLogP5.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.08
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30401389
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30401079
2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 43906255
2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(1-phenylethyl)acetamide
CID 2984766
2-[benzyl-(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 28548964
2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30401552
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 28544211
2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 43872602
2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 28546834
2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30401307
2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 94864258
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30401156

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide?
The IUPAC name of 2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide (CID 30401445) is 2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)Cc2ccccc2)cc1Cl.
What is the InChIKey of 2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide?
The InChIKey is FQQSVPPLRSOIHR-NRFANRHFSA-N. The full InChI is InChI=1S/C27H31ClN2O4S/c1-18-13-20(3)24(14-19(18)2)21(4)29-27(31)17-30(16-22-9-7-6-8-10-22)35(32,33)23-11-12-26(34-5)25(28)15-23/h6-15,21H,16-17H2,1-5H3,(H,29,31)/t21-/m0/s1.
What are the key properties of 2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide?
2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide has a molecular weight of 515.08 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide is sourced from PubChem (CID 30401445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).