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

C31H39N3O4S — CID 132687795

IUPAC2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H39N3O4S/c1-7-17-32-31(36)26(6)33(20-27-10-8-9-23(3)18-27)30(35)21-34(28-14-13-24(4)25(5)19-28)39(37,38)29-15-11-22(2)12-16-29/h8-16,18-19,26H,7,17,20-21H2,1-6H3,(H,32,36)
InChIKeyLOEHZXUQJFVJQL-UHFFFAOYSA-N
MW549.74 g/mol
LogP5.06
Rot. Bonds11

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

2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132687795) has the molecular formula C31H39N3O4S and a molecular weight of 549.74 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
PubChem CID132687795
Molecular FormulaC31H39N3O4S
Molecular Weight549.74 g/mol
Exact Mass549.27
IUPAC Name2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H39N3O4S/c1-7-17-32-31(36)26(6)33(20-27-10-8-9-23(3)18-27)30(35)21-34(28-14-13-24(4)25(5)19-28)39(37,38)29-15-11-22(2)12-16-29/h8-16,18-19,26H,7,17,20-21H2,1-6H3,(H,32,36)
InChIKeyLOEHZXUQJFVJQL-UHFFFAOYSA-N
XLogP5.06
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.74
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132690517
2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132694099
2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132693540
2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132687738
2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 133151823
2-[(3-bromophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132635722
2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132635729
2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132687793
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132690795
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-benzylamino]-N-propylpropanamide
CID 132681043
2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132694332
N-methyl-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132681104

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide (CID 132687795) is 2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is LOEHZXUQJFVJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4S/c1-7-17-32-31(36)26(6)33(20-27-10-8-9-23(3)18-27)30(35)21-34(28-14-13-24(4)25(5)19-28)39(37,38)29-15-11-22(2)12-16-29/h8-16,18-19,26H,7,17,20-21H2,1-6H3,(H,32,36).
What are the key properties of 2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide?
2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 549.74 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132687795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).