2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide

C28H30BrCl2N3O4S — CID 132698438

IUPAC2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H30BrCl2N3O4S/c1-4-15-32-28(36)20(3)33(17-21-7-10-23(30)16-26(21)31)27(35)18-34(24-11-8-22(29)9-12-24)39(37,38)25-13-5-19(2)6-14-25/h5-14,16,20H,4,15,17-18H2,1-3H3,(H,32,36)
InChIKeyDEEZGHFLGWXSMW-UHFFFAOYSA-N
MW655.44 g/mol
LogP6.20
Rot. Bonds11

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

2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132698438) has the molecular formula C28H30BrCl2N3O4S and a molecular weight of 655.44 g/mol. Its IUPAC name is 2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
PubChem CID132698438
Molecular FormulaC28H30BrCl2N3O4S
Molecular Weight655.44 g/mol
Exact Mass653.05
IUPAC Name2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H30BrCl2N3O4S/c1-4-15-32-28(36)20(3)33(17-21-7-10-23(30)16-26(21)31)27(35)18-34(24-11-8-22(29)9-12-24)39(37,38)25-13-5-19(2)6-14-25/h5-14,16,20H,4,15,17-18H2,1-3H3,(H,32,36)
InChIKeyDEEZGHFLGWXSMW-UHFFFAOYSA-N
XLogP6.20
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.44
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100585195
2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132695921
2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132696975
2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylpropanamide
CID 132696982
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 132755593
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132752036
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
CID 132759407
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100692749
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132698609
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132694220
2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132694509
(2S)-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100501830

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide (CID 132698438) is 2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is DEEZGHFLGWXSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrCl2N3O4S/c1-4-15-32-28(36)20(3)33(17-21-7-10-23(30)16-26(21)31)27(35)18-34(24-11-8-22(29)9-12-24)39(37,38)25-13-5-19(2)6-14-25/h5-14,16,20H,4,15,17-18H2,1-3H3,(H,32,36).
What are the key properties of 2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 655.44 g/mol, XLogP of 6.20, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132698438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).