2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide

C34H36ClN3O4S — CID 132638891

IUPAC2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H36ClN3O4S/c1-3-22-36-34(40)32(23-27-14-7-4-8-15-27)37(24-28-16-9-5-10-17-28)33(39)25-38(31-21-13-20-30(35)26(31)2)43(41,42)29-18-11-6-12-19-29/h4-21,32H,3,22-25H2,1-2H3,(H,36,40)
InChIKeyDJOBCBXPWKQGKR-UHFFFAOYSA-N
MW618.20 g/mol
LogP6.01
Rot. Bonds13

About 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide (PubChem CID 132638891) has the molecular formula C34H36ClN3O4S and a molecular weight of 618.20 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide
PubChem CID132638891
Molecular FormulaC34H36ClN3O4S
Molecular Weight618.20 g/mol
Exact Mass617.21
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H36ClN3O4S/c1-3-22-36-34(40)32(23-27-14-7-4-8-15-27)37(24-28-16-9-5-10-17-28)33(39)25-38(31-21-13-20-30(35)26(31)2)43(41,42)29-18-11-6-12-19-29/h4-21,32H,3,22-25H2,1-2H3,(H,36,40)
InChIKeyDJOBCBXPWKQGKR-UHFFFAOYSA-N
XLogP6.01
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.20
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133258047
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100607755
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132639531
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132641068
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171939
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125086477
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132639868
2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132645624
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207047
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100551195
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100643875
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100746403

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide (CID 132638891) is 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide?
The InChIKey is DJOBCBXPWKQGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClN3O4S/c1-3-22-36-34(40)32(23-27-14-7-4-8-15-27)37(24-28-16-9-5-10-17-28)33(39)25-38(31-21-13-20-30(35)26(31)2)43(41,42)29-18-11-6-12-19-29/h4-21,32H,3,22-25H2,1-2H3,(H,36,40).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide has a molecular weight of 618.20 g/mol, XLogP of 6.01, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132638891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).