(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide

C29H28N2O5S2 — CID 94860861

IUPAC(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2Sc2ccccc2)cc1OC
InChIInChI=1S/C29H28N2O5S2/c1-35-26-18-17-23(20-27(26)36-2)38(33,34)31-25(19-21-11-5-3-6-12-21)29(32)30-24-15-9-10-16-28(24)37-22-13-7-4-8-14-22/h3-18,20,25,31H,19H2,1-2H3,(H,30,32)/t25-/m0/s1
InChIKeyXBFJRCKDVUVUOA-VWLOTQADSA-N
MW548.69 g/mol
LogP5.38
Rot. Bonds11

About (2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide

(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide (PubChem CID 94860861) has the molecular formula C29H28N2O5S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is (2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide
PubChem CID94860861
Molecular FormulaC29H28N2O5S2
Molecular Weight548.69 g/mol
Exact Mass548.14
IUPAC Name(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2Sc2ccccc2)cc1OC
InChIInChI=1S/C29H28N2O5S2/c1-35-26-18-17-23(20-27(26)36-2)38(33,34)31-25(19-21-11-5-3-6-12-21)29(32)30-24-15-9-10-16-28(24)37-22-13-7-4-8-14-22/h3-18,20,25,31H,19H2,1-2H3,(H,30,32)/t25-/m0/s1
InChIKeyXBFJRCKDVUVUOA-VWLOTQADSA-N
XLogP5.38
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide
CID 94861005
(2S)-N-(2,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538504
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43870849
(2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(3,5-dimethylphenyl)-3-phenylpropanamide
CID 28538298
(2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2,3,4-trifluorophenyl)propanamide
CID 28538818
(2R)-N-(2,5-difluorophenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538824
(2R)-N-(3,5-dichlorophenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538432
N-(3-acetamidophenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43870844
(2R)-N-benzyl-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538141
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 43870729
(2R)-N-(2,6-dichlorophenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538422
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 43870750

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide?
The IUPAC name of (2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide (CID 94860861) is (2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide?
The canonical SMILES for (2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide is COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2Sc2ccccc2)cc1OC.
What is the InChIKey of (2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide?
The InChIKey is XBFJRCKDVUVUOA-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28N2O5S2/c1-35-26-18-17-23(20-27(26)36-2)38(33,34)31-25(19-21-11-5-3-6-12-21)29(32)30-24-15-9-10-16-28(24)37-22-13-7-4-8-14-22/h3-18,20,25,31H,19H2,1-2H3,(H,30,32)/t25-/m0/s1.
What are the key properties of (2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide?
(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide has a molecular weight of 548.69 g/mol, XLogP of 5.38, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylsulfanylphenyl)propanamide is sourced from PubChem (CID 94860861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).