2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide

C35H38ClN3O4S — CID 132640995

IUPAC2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H38ClN3O4S/c1-5-37-35(41)33(22-28-13-7-6-8-14-28)38(23-29-15-10-9-12-26(29)3)34(40)24-39(32-17-11-16-31(36)27(32)4)44(42,43)30-20-18-25(2)19-21-30/h6-21,33H,5,22-24H2,1-4H3,(H,37,41)
InChIKeyHRVGITQZQVCQAI-UHFFFAOYSA-N
MW632.23 g/mol
LogP6.24
Rot. Bonds12

About 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide

2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132640995) has the molecular formula C35H38ClN3O4S and a molecular weight of 632.23 g/mol. Its IUPAC name is 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132640995
Molecular FormulaC35H38ClN3O4S
Molecular Weight632.23 g/mol
Exact Mass631.23
IUPAC Name2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H38ClN3O4S/c1-5-37-35(41)33(22-28-13-7-6-8-14-28)38(23-29-15-10-9-12-26(29)3)34(40)24-39(32-17-11-16-31(36)27(32)4)44(42,43)30-20-18-25(2)19-21-30/h6-21,33H,5,22-24H2,1-4H3,(H,37,41)
InChIKeyHRVGITQZQVCQAI-UHFFFAOYSA-N
XLogP6.24
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.23
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-butyl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100608662
2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132645058
2-[(2-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132642888
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133227129
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125070511
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125094136
(2R)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125064011
N-butyl-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133152902
(2R)-N-butyl-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100588387
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125108985
(2R)-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100672269
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146802

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (CID 132640995) is 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is HRVGITQZQVCQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClN3O4S/c1-5-37-35(41)33(22-28-13-7-6-8-14-28)38(23-29-15-10-9-12-26(29)3)34(40)24-39(32-17-11-16-31(36)27(32)4)44(42,43)30-20-18-25(2)19-21-30/h6-21,33H,5,22-24H2,1-4H3,(H,37,41).
What are the key properties of 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 632.23 g/mol, XLogP of 6.24, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132640995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).