2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide

C31H36BrN3O4S — CID 133198824

IUPAC2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)C(C)C(=O)NC1CCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H36BrN3O4S/c1-3-25-13-7-10-19-29(25)35(40(38,39)28-17-5-4-6-18-28)22-30(36)34(21-24-12-11-14-26(32)20-24)23(2)31(37)33-27-15-8-9-16-27/h4-7,10-14,17-20,23,27H,3,8-9,15-16,21-22H2,1-2H3,(H,33,37)
InChIKeyVTRBHCMDUFNTKV-UHFFFAOYSA-N
MW626.62 g/mol
LogP5.68
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide

2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 133198824) has the molecular formula C31H36BrN3O4S and a molecular weight of 626.62 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID133198824
Molecular FormulaC31H36BrN3O4S
Molecular Weight626.62 g/mol
Exact Mass625.16
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)C(C)C(=O)NC1CCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H36BrN3O4S/c1-3-25-13-7-10-19-29(25)35(40(38,39)28-17-5-4-6-18-28)22-30(36)34(21-24-12-11-14-26(32)20-24)23(2)31(37)33-27-15-8-9-16-27/h4-7,10-14,17-20,23,27H,3,8-9,15-16,21-22H2,1-2H3,(H,33,37)
InChIKeyVTRBHCMDUFNTKV-UHFFFAOYSA-N
XLogP5.68
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.62
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100560405
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174970
(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100560672
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125052426
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100560912
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125101992
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133145818
(2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125096752
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125085894
2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198863
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125092487
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133199053

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide (CID 133198824) is 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide is CCc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)C(C)C(=O)NC1CCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is VTRBHCMDUFNTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36BrN3O4S/c1-3-25-13-7-10-19-29(25)35(40(38,39)28-17-5-4-6-18-28)22-30(36)34(21-24-12-11-14-26(32)20-24)23(2)31(37)33-27-15-8-9-16-27/h4-7,10-14,17-20,23,27H,3,8-9,15-16,21-22H2,1-2H3,(H,33,37).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 626.62 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)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 133198824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).