(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C31H30ClN3O4S — CID 100701118

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H30ClN3O4S/c1-33-31(37)29(21-24-12-5-2-6-13-24)34(22-25-14-11-15-26(32)20-25)30(36)23-35(27-16-7-3-8-17-27)40(38,39)28-18-9-4-10-19-28/h2-20,29H,21-23H2,1H3,(H,33,37)/t29-/m0/s1
InChIKeyISWDKMXFDRVHDL-LJAQVGFWSA-N
MW576.12 g/mol
LogP4.92
Rot. Bonds11

About (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100701118) has the molecular formula C31H30ClN3O4S and a molecular weight of 576.12 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID100701118
Molecular FormulaC31H30ClN3O4S
Molecular Weight576.12 g/mol
Exact Mass575.16
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H30ClN3O4S/c1-33-31(37)29(21-24-12-5-2-6-13-24)34(22-25-14-11-15-26(32)20-25)30(36)23-35(27-16-7-3-8-17-27)40(38,39)28-18-9-4-10-19-28/h2-20,29H,21-23H2,1H3,(H,33,37)/t29-/m0/s1
InChIKeyISWDKMXFDRVHDL-LJAQVGFWSA-N
XLogP4.92
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.12
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100702138
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132647043
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100701473
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
CID 100656155
(2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100679000
(2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100702271
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100703177
(2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100702507
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125077636
(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100614123
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125068689
2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132645571

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 100701118) is (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is ISWDKMXFDRVHDL-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H30ClN3O4S/c1-33-31(37)29(21-24-12-5-2-6-13-24)34(22-25-14-11-15-26(32)20-25)30(36)23-35(27-16-7-3-8-17-27)40(38,39)28-18-9-4-10-19-28/h2-20,29H,21-23H2,1H3,(H,33,37)/t29-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 576.12 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100701118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).