(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide

C26H32Cl2FN3O4S — CID 100584799

IUPAC(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C26H32Cl2FN3O4S/c1-3-23(26(34)30-18-10-5-4-6-11-18)31(16-19-20(27)12-9-13-21(19)28)25(33)17-32(37(2,35)36)24-15-8-7-14-22(24)29/h7-9,12-15,18,23H,3-6,10-11,16-17H2,1-2H3,(H,30,34)/t23-/m1/s1
InChIKeyWQJMYOJZZCLMOH-HSZRJFAPSA-N
MW572.53 g/mol
LogP5.15
Rot. Bonds10

About (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide

(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 100584799) has the molecular formula C26H32Cl2FN3O4S and a molecular weight of 572.53 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide
PubChem CID100584799
Molecular FormulaC26H32Cl2FN3O4S
Molecular Weight572.53 g/mol
Exact Mass571.15
IUPAC Name(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C26H32Cl2FN3O4S/c1-3-23(26(34)30-18-10-5-4-6-11-18)31(16-19-20(27)12-9-13-21(19)28)25(33)17-32(37(2,35)36)24-15-8-7-14-22(24)29/h7-9,12-15,18,23H,3-6,10-11,16-17H2,1-2H3,(H,30,34)/t23-/m1/s1
InChIKeyWQJMYOJZZCLMOH-HSZRJFAPSA-N
XLogP5.15
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.53
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide with MolForge

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Related Compounds

(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125053313
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132628357
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100584436
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132635394
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100584689
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132639042
2-[(4-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132624900
(2S)-N-cyclohexyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 100585789
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132630415
(2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100584829
(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100550186
2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132622658

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide (CID 100584799) is (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O.
What is the InChIKey of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide?
The InChIKey is WQJMYOJZZCLMOH-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H32Cl2FN3O4S/c1-3-23(26(34)30-18-10-5-4-6-11-18)31(16-19-20(27)12-9-13-21(19)28)25(33)17-32(37(2,35)36)24-15-8-7-14-22(24)29/h7-9,12-15,18,23H,3-6,10-11,16-17H2,1-2H3,(H,30,34)/t23-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide?
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 572.53 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 100584799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).