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

C32H38BrN3O4S — CID 100560405

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H38BrN3O4S/c1-3-26-14-10-11-20-30(26)36(41(39,40)29-18-8-5-9-19-29)23-31(37)35(22-25-13-12-15-27(33)21-25)24(2)32(38)34-28-16-6-4-7-17-28/h5,8-15,18-21,24,28H,3-4,6-7,16-17,22-23H2,1-2H3,(H,34,38)/t24-/m0/s1
InChIKeyIRTNWVCWCIFWLA-DEOSSOPVSA-N
MW640.64 g/mol
LogP6.07
Rot. Bonds11

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

(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 100560405) has the molecular formula C32H38BrN3O4S and a molecular weight of 640.64 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID100560405
Molecular FormulaC32H38BrN3O4S
Molecular Weight640.64 g/mol
Exact Mass639.18
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H38BrN3O4S/c1-3-26-14-10-11-20-30(26)36(41(39,40)29-18-8-5-9-19-29)23-31(37)35(22-25-13-12-15-27(33)21-25)24(2)32(38)34-28-16-6-4-7-17-28/h5,8-15,18-21,24,28H,3-4,6-7,16-17,22-23H2,1-2H3,(H,34,38)/t24-/m0/s1
InChIKeyIRTNWVCWCIFWLA-DEOSSOPVSA-N
XLogP6.07
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.64
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198824
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
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125085894
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133145818
(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125076898
2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175110
(2R)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125081709
(2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125096752

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 100560405) is (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide is CCc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is IRTNWVCWCIFWLA-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H38BrN3O4S/c1-3-26-14-10-11-20-30(26)36(41(39,40)29-18-8-5-9-19-29)23-31(37)35(22-25-13-12-15-27(33)21-25)24(2)32(38)34-28-16-6-4-7-17-28/h5,8-15,18-21,24,28H,3-4,6-7,16-17,22-23H2,1-2H3,(H,34,38)/t24-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 640.64 g/mol, XLogP of 6.07, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100560405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).