2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide

C28H30BrCl2N3O4S — CID 133152238

IUPAC2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H30BrCl2N3O4S/c1-3-4-16-32-28(36)20(2)33(18-21-8-10-22(29)11-9-21)27(35)19-34(25-7-5-6-24(31)17-25)39(37,38)26-14-12-23(30)13-15-26/h5-15,17,20H,3-4,16,18-19H2,1-2H3,(H,32,36)
InChIKeyATEIYPNBNRIJQD-UHFFFAOYSA-N
MW655.44 g/mol
LogP6.28
Rot. Bonds12

About 2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide

2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide (PubChem CID 133152238) has the molecular formula C28H30BrCl2N3O4S and a molecular weight of 655.44 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
PubChem CID133152238
Molecular FormulaC28H30BrCl2N3O4S
Molecular Weight655.44 g/mol
Exact Mass653.05
IUPAC Name2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H30BrCl2N3O4S/c1-3-4-16-32-28(36)20(2)33(18-21-8-10-22(29)11-9-21)27(35)19-34(25-7-5-6-24(31)17-25)39(37,38)26-14-12-23(30)13-15-26/h5-15,17,20H,3-4,16,18-19H2,1-2H3,(H,32,36)
InChIKeyATEIYPNBNRIJQD-UHFFFAOYSA-N
XLogP6.28
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.44
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100575792
2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194958
N-butyl-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132751718
2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-propylpropanamide
CID 132639387
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100573693
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 100551829
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 132736432
(2R)-N-butyl-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100636490
N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132739953
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133152322
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100675975
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132642359

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide (CID 133152238) is 2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide?
The InChIKey is ATEIYPNBNRIJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrCl2N3O4S/c1-3-4-16-32-28(36)20(2)33(18-21-8-10-22(29)11-9-21)27(35)19-34(25-7-5-6-24(31)17-25)39(37,38)26-14-12-23(30)13-15-26/h5-15,17,20H,3-4,16,18-19H2,1-2H3,(H,32,36).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide?
2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide has a molecular weight of 655.44 g/mol, XLogP of 6.28, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 133152238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).