(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

C31H34Cl2FN3O4S — CID 100583260

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H34Cl2FN3O4S/c1-2-29(31(39)35-23-10-5-3-6-11-23)36(20-26-27(32)14-9-15-28(26)33)30(38)21-37(24-18-16-22(34)17-19-24)42(40,41)25-12-7-4-8-13-25/h4,7-9,12-19,23,29H,2-3,5-6,10-11,20-21H2,1H3,(H,35,39)/t29-/m0/s1
InChIKeyVRMPZAVAOYMEQK-LJAQVGFWSA-N
MW634.60 g/mol
LogP6.58
Rot. Bonds11

About (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100583260) has the molecular formula C31H34Cl2FN3O4S and a molecular weight of 634.60 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100583260
Molecular FormulaC31H34Cl2FN3O4S
Molecular Weight634.60 g/mol
Exact Mass633.16
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H34Cl2FN3O4S/c1-2-29(31(39)35-23-10-5-3-6-11-23)36(20-26-27(32)14-9-15-28(26)33)30(38)21-37(24-18-16-22(34)17-19-24)42(40,41)25-12-7-4-8-13-25/h4,7-9,12-19,23,29H,2-3,5-6,10-11,20-21H2,1H3,(H,35,39)/t29-/m0/s1
InChIKeyVRMPZAVAOYMEQK-LJAQVGFWSA-N
XLogP6.58
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.60
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132641488
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100585936
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132645962
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132647559
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132644826
(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125062559
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 125051713
(2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100587055
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100585376
(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100563590
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132642725
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100582921

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100583260) is (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is VRMPZAVAOYMEQK-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H34Cl2FN3O4S/c1-2-29(31(39)35-23-10-5-3-6-11-23)36(20-26-27(32)14-9-15-28(26)33)30(38)21-37(24-18-16-22(34)17-19-24)42(40,41)25-12-7-4-8-13-25/h4,7-9,12-19,23,29H,2-3,5-6,10-11,20-21H2,1H3,(H,35,39)/t29-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 634.60 g/mol, XLogP of 6.58, 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)-4-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100583260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).