N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide

C27H32N2O6S — CID 28633772

IUPACN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H32N2O6S/c1-6-35-23-12-14-24(15-13-23)36(31,32)29(22-10-7-19(2)8-11-22)18-27(30)28-20(3)21-9-16-25(33-4)26(17-21)34-5/h7-17,20H,6,18H2,1-5H3,(H,28,30)/t20-/m0/s1
InChIKeyCGEULGDEMGXTKL-FQEVSTJZSA-N
MW512.63 g/mol
LogP4.48
Rot. Bonds11

About N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide

N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide (PubChem CID 28633772) has the molecular formula C27H32N2O6S and a molecular weight of 512.63 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
PubChem CID28633772
Molecular FormulaC27H32N2O6S
Molecular Weight512.63 g/mol
Exact Mass512.20
IUPAC NameN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H32N2O6S/c1-6-35-23-12-14-24(15-13-23)36(31,32)29(22-10-7-19(2)8-11-22)18-27(30)28-20(3)21-9-16-25(33-4)26(17-21)34-5/h7-17,20H,6,18H2,1-5H3,(H,28,30)/t20-/m0/s1
InChIKeyCGEULGDEMGXTKL-FQEVSTJZSA-N
XLogP4.48
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
CID 43872582
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 94019420
N-[1-(4-ethoxyphenyl)ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902412
N-[1-(4-ethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43875282
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 43908509
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 125052912
N-[1-(4-ethoxyphenyl)ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 43902340
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide
CID 28546620
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 46763712
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 94864077
N-[1-(4-ethoxyphenyl)ethyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902515
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 28631808

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide?
The IUPAC name of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide (CID 28633772) is N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide?
The canonical SMILES for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide?
The InChIKey is CGEULGDEMGXTKL-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H32N2O6S/c1-6-35-23-12-14-24(15-13-23)36(31,32)29(22-10-7-19(2)8-11-22)18-27(30)28-20(3)21-9-16-25(33-4)26(17-21)34-5/h7-17,20H,6,18H2,1-5H3,(H,28,30)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide?
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide has a molecular weight of 512.63 g/mol, XLogP of 4.48, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide is sourced from PubChem (CID 28633772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).