2-[(3-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C28H31BrClN3O4S — CID 133257392

IUPAC2-[(3-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C28H31BrClN3O4S/c1-20(2)31-28(35)26(17-21-8-5-4-6-9-21)32(18-22-10-7-11-23(29)16-22)27(34)19-33(38(3,36)37)25-14-12-24(30)13-15-25/h4-16,20,26H,17-19H2,1-3H3,(H,31,35)
InChIKeyPCRIHZSCIGWLFY-UHFFFAOYSA-N
MW621.00 g/mol
LogP5.03
Rot. Bonds11

About 2-[(3-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[(3-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133257392) has the molecular formula C28H31BrClN3O4S and a molecular weight of 621.00 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133257392
Molecular FormulaC28H31BrClN3O4S
Molecular Weight621.00 g/mol
Exact Mass619.09
IUPAC Name2-[(3-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C28H31BrClN3O4S/c1-20(2)31-28(35)26(17-21-8-5-4-6-9-21)32(18-22-10-7-11-23(29)16-22)27(34)19-33(38(3,36)37)25-14-12-24(30)13-15-25/h4-16,20,26H,17-19H2,1-3H3,(H,31,35)
InChIKeyPCRIHZSCIGWLFY-UHFFFAOYSA-N
XLogP5.03
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.00
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100520578
(2S)-2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100520175
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256346
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100502998
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125072143
(2S)-2-[(3-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100519562
(2R)-2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125063926
(2S)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100536316
2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257416
2-[(4-bromophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257738
(2S)-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100502811
(2S)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100541962

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133257392) is 2-[(3-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is PCRIHZSCIGWLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrClN3O4S/c1-20(2)31-28(35)26(17-21-8-5-4-6-9-21)32(18-22-10-7-11-23(29)16-22)27(34)19-33(38(3,36)37)25-14-12-24(30)13-15-25/h4-16,20,26H,17-19H2,1-3H3,(H,31,35).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
2-[(3-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 621.00 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133257392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).