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

C32H32BrN3O4S — CID 132641461

IUPAC2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H32BrN3O4S/c1-24-10-9-13-28(20-24)36(41(39,40)29-14-7-4-8-15-29)23-31(37)35(22-26-16-18-27(33)19-17-26)30(32(38)34-2)21-25-11-5-3-6-12-25/h3-20,30H,21-23H2,1-2H3,(H,34,38)
InChIKeyHPSMLBYQRXNULV-UHFFFAOYSA-N
MW634.60 g/mol
LogP5.34
Rot. Bonds11

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

2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132641461) has the molecular formula C32H32BrN3O4S and a molecular weight of 634.60 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132641461
Molecular FormulaC32H32BrN3O4S
Molecular Weight634.60 g/mol
Exact Mass633.13
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H32BrN3O4S/c1-24-10-9-13-28(20-24)36(41(39,40)29-14-7-4-8-15-29)23-31(37)35(22-26-16-18-27(33)19-17-26)30(32(38)34-2)21-25-11-5-3-6-12-25/h3-20,30H,21-23H2,1-2H3,(H,34,38)
InChIKeyHPSMLBYQRXNULV-UHFFFAOYSA-N
XLogP5.34
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.60
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100683472
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100672424
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100646260
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249534
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125099832
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228782
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132632611
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
CID 100656155
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132644042
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132681101
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132643259
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132632613

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 132641461) is 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is HPSMLBYQRXNULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BrN3O4S/c1-24-10-9-13-28(20-24)36(41(39,40)29-14-7-4-8-15-29)23-31(37)35(22-26-16-18-27(33)19-17-26)30(32(38)34-2)21-25-11-5-3-6-12-25/h3-20,30H,21-23H2,1-2H3,(H,34,38).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 634.60 g/mol, XLogP of 5.34, 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)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132641461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).