2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide

C29H34ClN3O4S — CID 132689086

IUPAC2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H34ClN3O4S/c1-5-17-31-29(35)23(4)32(19-24-11-13-25(30)14-12-24)28(34)20-33(26-8-6-7-22(3)18-26)38(36,37)27-15-9-21(2)10-16-27/h6-16,18,23H,5,17,19-20H2,1-4H3,(H,31,35)
InChIKeyKPKFDNDTGGQDGS-UHFFFAOYSA-N
MW556.13 g/mol
LogP5.10
Rot. Bonds11

About 2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide

2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide (PubChem CID 132689086) has the molecular formula C29H34ClN3O4S and a molecular weight of 556.13 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
PubChem CID132689086
Molecular FormulaC29H34ClN3O4S
Molecular Weight556.13 g/mol
Exact Mass555.20
IUPAC Name2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H34ClN3O4S/c1-5-17-31-29(35)23(4)32(19-24-11-13-25(30)14-12-24)28(34)20-33(26-8-6-7-22(3)18-26)38(36,37)27-15-9-21(2)10-16-27/h6-16,18,23H,5,17,19-20H2,1-4H3,(H,31,35)
InChIKeyKPKFDNDTGGQDGS-UHFFFAOYSA-N
XLogP5.10
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.13
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-propylpropanamide
CID 132639387
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132743180
2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132694332
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100666941
2-[(4-chlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132691749
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100513918
(2R)-2-[(4-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100524491
2-[benzyl-[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132686697
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132743539
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-benzylamino]-N-propylpropanamide
CID 132681043
N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132739953
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132632356

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide (CID 132689086) is 2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide?
The InChIKey is KPKFDNDTGGQDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O4S/c1-5-17-31-29(35)23(4)32(19-24-11-13-25(30)14-12-24)28(34)20-33(26-8-6-7-22(3)18-26)38(36,37)27-15-9-21(2)10-16-27/h6-16,18,23H,5,17,19-20H2,1-4H3,(H,31,35).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide?
2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide has a molecular weight of 556.13 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132689086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).