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

C36H40BrN3O4S — CID 133257643

IUPAC2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H40BrN3O4S/c1-26(2)30-17-21-32(22-18-30)40(45(43,44)33-13-9-6-10-14-33)25-35(41)39(24-29-15-19-31(37)20-16-29)34(36(42)38-27(3)4)23-28-11-7-5-8-12-28/h5-22,26-27,34H,23-25H2,1-4H3,(H,38,42)
InChIKeyCRUHRBHICWBNJP-UHFFFAOYSA-N
MW690.70 g/mol
LogP6.93
Rot. Bonds13

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

2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133257643) has the molecular formula C36H40BrN3O4S and a molecular weight of 690.70 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133257643
Molecular FormulaC36H40BrN3O4S
Molecular Weight690.70 g/mol
Exact Mass689.19
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H40BrN3O4S/c1-26(2)30-17-21-32(22-18-30)40(45(43,44)33-13-9-6-10-14-33)25-35(41)39(24-29-15-19-31(37)20-16-29)34(36(42)38-27(3)4)23-28-11-7-5-8-12-28/h5-22,26-27,34H,23-25H2,1-4H3,(H,38,42)
InChIKeyCRUHRBHICWBNJP-UHFFFAOYSA-N
XLogP6.93
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.70
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257687
(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100524643
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-benzylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195147
(2S)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100526006
(2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100524565
(2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125103530
(2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100527491
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257650
2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257821
(2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100535189
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195138
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100524060

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133257643) is 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is CRUHRBHICWBNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40BrN3O4S/c1-26(2)30-17-21-32(22-18-30)40(45(43,44)33-13-9-6-10-14-33)25-35(41)39(24-29-15-19-31(37)20-16-29)34(36(42)38-27(3)4)23-28-11-7-5-8-12-28/h5-22,26-27,34H,23-25H2,1-4H3,(H,38,42).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 690.70 g/mol, XLogP of 6.93, 13 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-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133257643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).