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

C28H37Cl2N3O5S — CID 132635394

IUPACN-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(CC)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C28H37Cl2N3O5S/c1-4-24(28(35)31-20-12-7-6-8-13-20)32(18-21-22(29)14-11-15-23(21)30)27(34)19-33(39(3,36)37)25-16-9-10-17-26(25)38-5-2/h9-11,14-17,20,24H,4-8,12-13,18-19H2,1-3H3,(H,31,35)
InChIKeyGMVBYFJPZPERKK-UHFFFAOYSA-N
MW598.59 g/mol
LogP5.41
Rot. Bonds12

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

N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 132635394) has the molecular formula C28H37Cl2N3O5S and a molecular weight of 598.59 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
PubChem CID132635394
Molecular FormulaC28H37Cl2N3O5S
Molecular Weight598.59 g/mol
Exact Mass597.18
IUPAC NameN-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(CC)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C28H37Cl2N3O5S/c1-4-24(28(35)31-20-12-7-6-8-13-20)32(18-21-22(29)14-11-15-23(21)30)27(34)19-33(39(3,36)37)25-16-9-10-17-26(25)38-5-2/h9-11,14-17,20,24H,4-8,12-13,18-19H2,1-3H3,(H,31,35)
InChIKeyGMVBYFJPZPERKK-UHFFFAOYSA-N
XLogP5.41
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.59
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100584689
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132630415
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133212400
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125053313
(2R)-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 125057452
(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-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132640231
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100584799
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132639042
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125095200
(2S)-N-cyclohexyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 100585789
(2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100584829

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide (CID 132635394) is N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide is CCOc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(CC)C(=O)NC1CCCCC1)S(C)(=O)=O.
What is the InChIKey of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
The InChIKey is GMVBYFJPZPERKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37Cl2N3O5S/c1-4-24(28(35)31-20-12-7-6-8-13-20)32(18-21-22(29)14-11-15-23(21)30)27(34)19-33(39(3,36)37)25-16-9-10-17-26(25)38-5-2/h9-11,14-17,20,24H,4-8,12-13,18-19H2,1-3H3,(H,31,35).
What are the key properties of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 598.59 g/mol, XLogP of 5.41, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132635394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).