(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide

C33H41N3O4S — CID 100525274

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C33H41N3O4S/c1-3-26-20-22-29(23-21-26)36(41(39,40)30-18-12-7-13-19-30)25-32(37)35(24-27-14-8-5-9-15-27)31(4-2)33(38)34-28-16-10-6-11-17-28/h5,7-9,12-15,18-23,28,31H,3-4,6,10-11,16-17,24-25H2,1-2H3,(H,34,38)/t31-/m0/s1
InChIKeyKLAOJTFCPHAYNC-HKBQPEDESA-N
MW575.78 g/mol
LogP5.70
Rot. Bonds12

About (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide (PubChem CID 100525274) has the molecular formula C33H41N3O4S and a molecular weight of 575.78 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
PubChem CID100525274
Molecular FormulaC33H41N3O4S
Molecular Weight575.78 g/mol
Exact Mass575.28
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C33H41N3O4S/c1-3-26-20-22-29(23-21-26)36(41(39,40)30-18-12-7-13-19-30)25-32(37)35(24-27-14-8-5-9-15-27)31(4-2)33(38)34-28-16-10-6-11-17-28/h5,7-9,12-15,18-23,28,31H,3-4,6,10-11,16-17,24-25H2,1-2H3,(H,34,38)/t31-/m0/s1
InChIKeyKLAOJTFCPHAYNC-HKBQPEDESA-N
XLogP5.70
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.78
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100543049
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132638492
(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100563590
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-benzylamino]-N-cyclopentylbutanamide
CID 132626500
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 100523005
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100578900
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132642744
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100595074
(2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 100527225
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 132631079
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100543818
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 125051713

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide (CID 100525274) is (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide is CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide?
The InChIKey is KLAOJTFCPHAYNC-HKBQPEDESA-N. The full InChI is InChI=1S/C33H41N3O4S/c1-3-26-20-22-29(23-21-26)36(41(39,40)30-18-12-7-13-19-30)25-32(37)35(24-27-14-8-5-9-15-27)31(4-2)33(38)34-28-16-10-6-11-17-28/h5,7-9,12-15,18-23,28,31H,3-4,6,10-11,16-17,24-25H2,1-2H3,(H,34,38)/t31-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide has a molecular weight of 575.78 g/mol, XLogP of 5.70, 12 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)-4-ethylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100525274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).