2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide

C20H25ClN2O6S — CID 28547003

IUPAC2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1Cl
InChIInChI=1S/C20H25ClN2O6S/c1-13(14-6-8-18(28-4)19(10-14)29-5)22-20(24)12-23(2)30(25,26)15-7-9-17(27-3)16(21)11-15/h6-11,13H,12H2,1-5H3,(H,22,24)/t13-/m0/s1
InChIKeyOSJJZJZZZRERMX-ZDUSSCGKSA-N
MW456.95 g/mol
LogP2.86
Rot. Bonds9

About 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 28547003) has the molecular formula C20H25ClN2O6S and a molecular weight of 456.95 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID28547003
Molecular FormulaC20H25ClN2O6S
Molecular Weight456.95 g/mol
Exact Mass456.11
IUPAC Name2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1Cl
InChIInChI=1S/C20H25ClN2O6S/c1-13(14-6-8-18(28-4)19(10-14)29-5)22-20(24)12-23(2)30(25,26)15-7-9-17(27-3)16(21)11-15/h6-11,13H,12H2,1-5H3,(H,22,24)/t13-/m0/s1
InChIKeyOSJJZJZZZRERMX-ZDUSSCGKSA-N
XLogP2.86
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43871944
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 28546036
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide
CID 28546620
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43872685
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 133186047
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 94864077
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]acetamide
CID 55706414
N-[1-(4-bromophenyl)ethyl]-2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetamide
CID 43872610
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 28549007
2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 92517130
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30401323
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 125059458

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 28547003) is 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is OSJJZJZZZRERMX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25ClN2O6S/c1-13(14-6-8-18(28-4)19(10-14)29-5)22-20(24)12-23(2)30(25,26)15-7-9-17(27-3)16(21)11-15/h6-11,13H,12H2,1-5H3,(H,22,24)/t13-/m0/s1.
What are the key properties of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 456.95 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 28547003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).