(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide

C27H35Cl2N3O4S — CID 100584453

IUPAC(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C27H35Cl2N3O4S/c1-4-25(27(34)30-20-11-6-5-7-12-20)31(17-22-23(28)14-9-15-24(22)29)26(33)18-32(37(3,35)36)21-13-8-10-19(2)16-21/h8-10,13-16,20,25H,4-7,11-12,17-18H2,1-3H3,(H,30,34)/t25-/m1/s1
InChIKeyQQVSDOQEZXMWAU-RUZDIDTESA-N
MW568.57 g/mol
LogP5.32
Rot. Bonds10

About (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide

(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 100584453) has the molecular formula C27H35Cl2N3O4S and a molecular weight of 568.57 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
PubChem CID100584453
Molecular FormulaC27H35Cl2N3O4S
Molecular Weight568.57 g/mol
Exact Mass567.17
IUPAC Name(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C27H35Cl2N3O4S/c1-4-25(27(34)30-20-11-6-5-7-12-20)31(17-22-23(28)14-9-15-24(22)29)26(33)18-32(37(3,35)36)21-13-8-10-19(2)16-21/h8-10,13-16,20,25H,4-7,11-12,17-18H2,1-3H3,(H,30,34)/t25-/m1/s1
InChIKeyQQVSDOQEZXMWAU-RUZDIDTESA-N
XLogP5.32
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.57
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide with MolForge

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Related Compounds

N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132625308
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132633470
(2S)-N-cyclohexyl-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100544660
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100584840
(2S)-N-cyclohexyl-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100530918
2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132617505
(2S)-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100586280
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132632789
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100584436
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100503155
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100582921
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100583849

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide (CID 100584453) is (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide?
The InChIKey is QQVSDOQEZXMWAU-RUZDIDTESA-N. The full InChI is InChI=1S/C27H35Cl2N3O4S/c1-4-25(27(34)30-20-11-6-5-7-12-20)31(17-22-23(28)14-9-15-24(22)29)26(33)18-32(37(3,35)36)21-13-8-10-19(2)16-21/h8-10,13-16,20,25H,4-7,11-12,17-18H2,1-3H3,(H,30,34)/t25-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide?
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 568.57 g/mol, XLogP of 5.32, 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-(3-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 100584453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).