(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C28H32ClN3O5S — CID 125071614

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C28H32ClN3O5S/c1-20(2)30-28(34)21(3)31(18-22-10-8-11-23(29)16-22)27(33)19-32(24-12-9-13-25(17-24)37-4)38(35,36)26-14-6-5-7-15-26/h5-17,20-21H,18-19H2,1-4H3,(H,30,34)/t21-/m1/s1
InChIKeyQWSBUKRFGVRPQX-OAQYLSRUSA-N
MW558.10 g/mol
LogP4.49
Rot. Bonds11

About (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 125071614) has the molecular formula C28H32ClN3O5S and a molecular weight of 558.10 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID125071614
Molecular FormulaC28H32ClN3O5S
Molecular Weight558.10 g/mol
Exact Mass557.18
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C28H32ClN3O5S/c1-20(2)30-28(34)21(3)31(18-22-10-8-11-23(29)16-22)27(33)19-32(24-12-9-13-25(17-24)37-4)38(35,36)26-14-6-5-7-15-26/h5-17,20-21H,18-19H2,1-4H3,(H,30,34)/t21-/m1/s1
InChIKeyQWSBUKRFGVRPQX-OAQYLSRUSA-N
XLogP4.49
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.10
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide 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

(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide
CID 125047162
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100711834
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125100624
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide
CID 100639816
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125048372
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125065206
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125051531
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132742655
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125049499
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125048888
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132694413
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125047464

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 125071614) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is COc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is QWSBUKRFGVRPQX-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H32ClN3O5S/c1-20(2)30-28(34)21(3)31(18-22-10-8-11-23(29)16-22)27(33)19-32(24-12-9-13-25(17-24)37-4)38(35,36)26-14-6-5-7-15-26/h5-17,20-21H,18-19H2,1-4H3,(H,30,34)/t21-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 558.10 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 125071614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).