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

C28H31BrClN3O4S — CID 100575792

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H31BrClN3O4S/c1-3-4-18-31-28(35)21(2)32(19-22-10-12-23(29)13-11-22)27(34)20-33(25-8-6-5-7-9-25)38(36,37)26-16-14-24(30)15-17-26/h5-17,21H,3-4,18-20H2,1-2H3,(H,31,35)/t21-/m0/s1
InChIKeySFURHWKBRYLSHJ-NRFANRHFSA-N
MW621.00 g/mol
LogP5.63
Rot. Bonds12

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

(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide (PubChem CID 100575792) has the molecular formula C28H31BrClN3O4S and a molecular weight of 621.00 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
PubChem CID100575792
Molecular FormulaC28H31BrClN3O4S
Molecular Weight621.00 g/mol
Exact Mass619.09
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H31BrClN3O4S/c1-3-4-18-31-28(35)21(2)32(19-22-10-12-23(29)13-11-22)27(34)20-33(25-8-6-5-7-9-25)38(36,37)26-16-14-24(30)15-17-26/h5-17,21H,3-4,18-20H2,1-2H3,(H,31,35)/t21-/m0/s1
InChIKeySFURHWKBRYLSHJ-NRFANRHFSA-N
XLogP5.63
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.00
LogP ≤ 55.63
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

2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 132736432
2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 133152238
N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132739953
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100675975
2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194955
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133152221
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100573693
N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132743462
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100677072
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133152322
2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-propylpropanamide
CID 132639387
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butylbutanamide
CID 132739954

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide (CID 100575792) is (2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide?
The InChIKey is SFURHWKBRYLSHJ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H31BrClN3O4S/c1-3-4-18-31-28(35)21(2)32(19-22-10-12-23(29)13-11-22)27(34)20-33(25-8-6-5-7-9-25)38(36,37)26-16-14-24(30)15-17-26/h5-17,21H,3-4,18-20H2,1-2H3,(H,31,35)/t21-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide has a molecular weight of 621.00 g/mol, XLogP of 5.63, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100575792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).