2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C31H29BrClN3O4S — CID 132644042

IUPAC2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H29BrClN3O4S/c1-34-31(38)29(20-23-8-4-2-5-9-23)35(21-24-12-14-25(32)15-13-24)30(37)22-36(27-18-16-26(33)17-19-27)41(39,40)28-10-6-3-7-11-28/h2-19,29H,20-22H2,1H3,(H,34,38)
InChIKeyBGOWKKGBMNLIBK-UHFFFAOYSA-N
MW655.01 g/mol
LogP5.68
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132644042) has the molecular formula C31H29BrClN3O4S and a molecular weight of 655.01 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132644042
Molecular FormulaC31H29BrClN3O4S
Molecular Weight655.01 g/mol
Exact Mass653.08
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H29BrClN3O4S/c1-34-31(38)29(20-23-8-4-2-5-9-23)35(21-24-12-14-25(32)15-13-24)30(37)22-36(27-18-16-26(33)17-19-27)41(39,40)28-10-6-3-7-11-28/h2-19,29H,20-22H2,1H3,(H,34,38)
InChIKeyBGOWKKGBMNLIBK-UHFFFAOYSA-N
XLogP5.68
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.01
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132633715
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171923
(2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100709556
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100684801
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125108108
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132646551
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100687251
2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132645318
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
CID 100656155
2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132634506
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100601457
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 125054039

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 132644042) is 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is BGOWKKGBMNLIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrClN3O4S/c1-34-31(38)29(20-23-8-4-2-5-9-23)35(21-24-12-14-25(32)15-13-24)30(37)22-36(27-18-16-26(33)17-19-27)41(39,40)28-10-6-3-7-11-28/h2-19,29H,20-22H2,1H3,(H,34,38).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 655.01 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132644042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).