2-[(4-bromophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C28H31BrClN3O4S — CID 133257894

IUPAC2-[(4-bromophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H31BrClN3O4S/c1-20(2)31-28(35)26(17-21-7-5-4-6-8-21)33(18-22-9-11-23(29)12-10-22)27(34)19-32(3)38(36,37)25-15-13-24(30)14-16-25/h4-16,20,26H,17-19H2,1-3H3,(H,31,35)
InChIKeyJIQUNPZZLDCCHL-UHFFFAOYSA-N
MW621.00 g/mol
LogP4.89
Rot. Bonds11

About 2-[(4-bromophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[(4-bromophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133257894) has the molecular formula C28H31BrClN3O4S and a molecular weight of 621.00 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133257894
Molecular FormulaC28H31BrClN3O4S
Molecular Weight621.00 g/mol
Exact Mass619.09
IUPAC Name2-[(4-bromophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H31BrClN3O4S/c1-20(2)31-28(35)26(17-21-7-5-4-6-8-21)33(18-22-9-11-23(29)12-10-22)27(34)19-32(3)38(36,37)25-15-13-24(30)14-16-25/h4-16,20,26H,17-19H2,1-3H3,(H,31,35)
InChIKeyJIQUNPZZLDCCHL-UHFFFAOYSA-N
XLogP4.89
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.00
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100505862
2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257821
(2S)-2-[benzyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-propan-2-ylbutanamide
CID 100733124
(2R)-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125070036
2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172167
2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259210
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100502998
(2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenylpropanamide
CID 125089533
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100501642
2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132623349
(2S)-2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100502301
(2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125070973

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133257894) is 2-[(4-bromophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is JIQUNPZZLDCCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrClN3O4S/c1-20(2)31-28(35)26(17-21-7-5-4-6-8-21)33(18-22-9-11-23(29)12-10-22)27(34)19-32(3)38(36,37)25-15-13-24(30)14-16-25/h4-16,20,26H,17-19H2,1-3H3,(H,31,35).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
2-[(4-bromophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 621.00 g/mol, XLogP of 4.89, 11 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-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133257894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).