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

C30H36ClN3O4S — CID 132691253

IUPAC2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H36ClN3O4S/c1-5-18-32-30(36)28(6-2)33(20-24-11-8-7-10-23(24)4)29(35)21-34(26-13-9-12-25(31)19-26)39(37,38)27-16-14-22(3)15-17-27/h7-17,19,28H,5-6,18,20-21H2,1-4H3,(H,32,36)
InChIKeyPGCIPYLEBDSSQC-UHFFFAOYSA-N
MW570.16 g/mol
LogP5.49
Rot. Bonds12

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

2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132691253) has the molecular formula C30H36ClN3O4S and a molecular weight of 570.16 g/mol. Its IUPAC name is 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID132691253
Molecular FormulaC30H36ClN3O4S
Molecular Weight570.16 g/mol
Exact Mass569.21
IUPAC Name2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H36ClN3O4S/c1-5-18-32-30(36)28(6-2)33(20-24-11-8-7-10-23(24)4)29(35)21-34(26-13-9-12-25(31)19-26)39(37,38)27-16-14-22(3)15-17-27/h7-17,19,28H,5-6,18,20-21H2,1-4H3,(H,32,36)
InChIKeyPGCIPYLEBDSSQC-UHFFFAOYSA-N
XLogP5.49
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.16
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100565429
(2R)-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100585133
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132691252
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100544892
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125079580
(2S)-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100548594
(2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100560393
(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100545578
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132693364
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100659550
(2S)-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100565350
(2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100565854

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide (CID 132691253) is 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is PGCIPYLEBDSSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O4S/c1-5-18-32-30(36)28(6-2)33(20-24-11-8-7-10-23(24)4)29(35)21-34(26-13-9-12-25(31)19-26)39(37,38)27-16-14-22(3)15-17-27/h7-17,19,28H,5-6,18,20-21H2,1-4H3,(H,32,36).
What are the key properties of 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 570.16 g/mol, XLogP of 5.49, 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-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132691253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).