(2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-(5-methyl-2-pyridinyl)-3-(4-nitrosocyclohexyl)propanamide

C22H26ClN3O4S — CID 91170677

IUPAC(2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-(5-methyl-2-pyridinyl)-3-(4-nitrosocyclohexyl)propanamide
SMILESCc1ccc(NC(=O)[C@H](CC2CCC(N=O)CC2)c2ccc(S(C)(=O)=O)c(Cl)c2)nc1
InChIInChI=1S/C22H26ClN3O4S/c1-14-3-10-21(24-13-14)25-22(27)18(11-15-4-7-17(26-28)8-5-15)16-6-9-20(19(23)12-16)31(2,29)30/h3,6,9-10,12-13,15,17-18H,4-5,7-8,11H2,1-2H3,(H,24,25,27)/t15?,17?,18-/m1/s1
InChIKeyRHZQFRXEQQLXGK-VMWRSERWSA-N
MW463.99 g/mol
LogP4.88
Rot. Bonds7

About (2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-(5-methyl-2-pyridinyl)-3-(4-nitrosocyclohexyl)propanamide

(2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-(5-methyl-2-pyridinyl)-3-(4-nitrosocyclohexyl)propanamide (PubChem CID 91170677) has the molecular formula C22H26ClN3O4S and a molecular weight of 463.99 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-(5-methyl-2-pyridinyl)-3-(4-nitrosocyclohexyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-(5-methyl-2-pyridinyl)-3-(4-nitrosocyclohexyl)propanamide
PubChem CID91170677
Molecular FormulaC22H26ClN3O4S
Molecular Weight463.99 g/mol
Exact Mass463.13
IUPAC Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-(5-methyl-2-pyridinyl)-3-(4-nitrosocyclohexyl)propanamide
SMILESCc1ccc(NC(=O)[C@H](CC2CCC(N=O)CC2)c2ccc(S(C)(=O)=O)c(Cl)c2)nc1
InChIInChI=1S/C22H26ClN3O4S/c1-14-3-10-21(24-13-14)25-22(27)18(11-15-4-7-17(26-28)8-5-15)16-6-9-20(19(23)12-16)31(2,29)30/h3,6,9-10,12-13,15,17-18H,4-5,7-8,11H2,1-2H3,(H,24,25,27)/t15?,17?,18-/m1/s1
InChIKeyRHZQFRXEQQLXGK-VMWRSERWSA-N
XLogP4.88
TPSA105.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-(5-methyl-2-pyridinyl)-3-(4-nitrosocyclohexyl)propanamide?
The IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-(5-methyl-2-pyridinyl)-3-(4-nitrosocyclohexyl)propanamide (CID 91170677) is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-(5-methyl-2-pyridinyl)-3-(4-nitrosocyclohexyl)propanamide.
What is the SMILES notation for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-(5-methyl-2-pyridinyl)-3-(4-nitrosocyclohexyl)propanamide?
The canonical SMILES for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-(5-methyl-2-pyridinyl)-3-(4-nitrosocyclohexyl)propanamide is Cc1ccc(NC(=O)[C@H](CC2CCC(N=O)CC2)c2ccc(S(C)(=O)=O)c(Cl)c2)nc1.
What is the InChIKey of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-(5-methyl-2-pyridinyl)-3-(4-nitrosocyclohexyl)propanamide?
The InChIKey is RHZQFRXEQQLXGK-VMWRSERWSA-N. The full InChI is InChI=1S/C22H26ClN3O4S/c1-14-3-10-21(24-13-14)25-22(27)18(11-15-4-7-17(26-28)8-5-15)16-6-9-20(19(23)12-16)31(2,29)30/h3,6,9-10,12-13,15,17-18H,4-5,7-8,11H2,1-2H3,(H,24,25,27)/t15?,17?,18-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-(5-methyl-2-pyridinyl)-3-(4-nitrosocyclohexyl)propanamide?
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-(5-methyl-2-pyridinyl)-3-(4-nitrosocyclohexyl)propanamide has a molecular weight of 463.99 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-(5-methyl-2-pyridinyl)-3-(4-nitrosocyclohexyl)propanamide is sourced from PubChem (CID 91170677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).