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

C34H35BrClN3O4S — CID 133257821

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C34H35BrClN3O4S/c1-24(2)37-34(41)32(21-26-7-5-4-6-8-26)38(22-27-11-13-28(35)14-12-27)33(40)23-39(30-17-9-25(3)10-18-30)44(42,43)31-19-15-29(36)16-20-31/h4-20,24,32H,21-23H2,1-3H3,(H,37,41)
InChIKeyQYJGCESUQBHSEM-UHFFFAOYSA-N
MW697.10 g/mol
LogP6.77
Rot. Bonds12

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

2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133257821) has the molecular formula C34H35BrClN3O4S and a molecular weight of 697.10 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133257821
Molecular FormulaC34H35BrClN3O4S
Molecular Weight697.10 g/mol
Exact Mass695.12
IUPAC Name2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C34H35BrClN3O4S/c1-24(2)37-34(41)32(21-26-7-5-4-6-8-26)38(22-27-11-13-28(35)14-12-27)33(40)23-39(30-17-9-25(3)10-18-30)44(42,43)31-19-15-29(36)16-20-31/h4-20,24,32H,21-23H2,1-3H3,(H,37,41)
InChIKeyQYJGCESUQBHSEM-UHFFFAOYSA-N
XLogP6.77
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.10
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133257821) is 2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is QYJGCESUQBHSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35BrClN3O4S/c1-24(2)37-34(41)32(21-26-7-5-4-6-8-26)38(22-27-11-13-28(35)14-12-27)33(40)23-39(30-17-9-25(3)10-18-30)44(42,43)31-19-15-29(36)16-20-31/h4-20,24,32H,21-23H2,1-3H3,(H,37,41).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 697.10 g/mol, XLogP of 6.77, 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-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133257821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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