(3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-(4-hydroxyiminocyclohexyl)-N-(5-methylpyrazin-2-yl)propanamide

C21H25ClN4O4S — CID 174437054

IUPAC(3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-(4-hydroxyiminocyclohexyl)-N-(5-methylpyrazin-2-yl)propanamide
SMILESCc1cnc(NC(=O)C[C@@H](c2ccc(S(C)(=O)=O)c(Cl)c2)C2CCC(=NO)CC2)cn1
InChIInChI=1S/C21H25ClN4O4S/c1-13-11-24-20(12-23-13)25-21(27)10-17(14-3-6-16(26-28)7-4-14)15-5-8-19(18(22)9-15)31(2,29)30/h5,8-9,11-12,14,17,28H,3-4,6-7,10H2,1-2H3,(H,24,25,27)/b26-16-/t14?,17-/m1/s1
InChIKeyUQEZUWQRZROOHB-HQTCBYSZSA-N
MW464.98 g/mol
LogP3.97
Rot. Bonds6

About (3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-(4-hydroxyiminocyclohexyl)-N-(5-methylpyrazin-2-yl)propanamide

(3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-(4-hydroxyiminocyclohexyl)-N-(5-methylpyrazin-2-yl)propanamide (PubChem CID 174437054) has the molecular formula C21H25ClN4O4S and a molecular weight of 464.98 g/mol. Its IUPAC name is (3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-(4-hydroxyiminocyclohexyl)-N-(5-methylpyrazin-2-yl)propanamide.

Molecular Properties

Compound Name(3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-(4-hydroxyiminocyclohexyl)-N-(5-methylpyrazin-2-yl)propanamide
PubChem CID174437054
Molecular FormulaC21H25ClN4O4S
Molecular Weight464.98 g/mol
Exact Mass464.13
IUPAC Name(3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-(4-hydroxyiminocyclohexyl)-N-(5-methylpyrazin-2-yl)propanamide
SMILESCc1cnc(NC(=O)C[C@@H](c2ccc(S(C)(=O)=O)c(Cl)c2)C2CCC(=NO)CC2)cn1
InChIInChI=1S/C21H25ClN4O4S/c1-13-11-24-20(12-23-13)25-21(27)10-17(14-3-6-16(26-28)7-4-14)15-5-8-19(18(22)9-15)31(2,29)30/h5,8-9,11-12,14,17,28H,3-4,6-7,10H2,1-2H3,(H,24,25,27)/b26-16-/t14?,17-/m1/s1
InChIKeyUQEZUWQRZROOHB-HQTCBYSZSA-N
XLogP3.97
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.98
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfonylmethyl)pyrazin-2-yl]propanamide
CID 91313126
(3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dihydroxypropan-2-yl)pyrazin-2-yl]propanamide
CID 174491550
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-(5-chloropyrazin-2-yl)-3-(4-hydroxyiminocyclohexyl)propanamide
CID 10028337
3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfinylmethyl)pyrazin-2-yl]propanamide
CID 90969352
(3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide
CID 174478253
3-(3-chloro-4-methylsulfonylphenyl)-N-(5-cyano-2-pyridinyl)-3-cyclopentylpropanamide
CID 90861438
3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]propanamide
CID 91030543
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2Z)-2-hydroxyiminoethyl]pyrazin-2-yl]propanamide
CID 87417750
(3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid
CID 174437143
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]propanamide
CID 71169865
N-(5-bromopyrazin-2-yl)-2-(3-chloro-4-methylsulfonylphenyl)-3-(4-oxocyclohexyl)propanamide
CID 10029482
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-N-(5-methyl-2-pyridinyl)-3-(4-nitrosocyclohexyl)propanamide
CID 91170677

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-(4-hydroxyiminocyclohexyl)-N-(5-methylpyrazin-2-yl)propanamide?
The IUPAC name of (3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-(4-hydroxyiminocyclohexyl)-N-(5-methylpyrazin-2-yl)propanamide (CID 174437054) is (3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-(4-hydroxyiminocyclohexyl)-N-(5-methylpyrazin-2-yl)propanamide.
What is the SMILES notation for (3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-(4-hydroxyiminocyclohexyl)-N-(5-methylpyrazin-2-yl)propanamide?
The canonical SMILES for (3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-(4-hydroxyiminocyclohexyl)-N-(5-methylpyrazin-2-yl)propanamide is Cc1cnc(NC(=O)C[C@@H](c2ccc(S(C)(=O)=O)c(Cl)c2)C2CCC(=NO)CC2)cn1.
What is the InChIKey of (3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-(4-hydroxyiminocyclohexyl)-N-(5-methylpyrazin-2-yl)propanamide?
The InChIKey is UQEZUWQRZROOHB-HQTCBYSZSA-N. The full InChI is InChI=1S/C21H25ClN4O4S/c1-13-11-24-20(12-23-13)25-21(27)10-17(14-3-6-16(26-28)7-4-14)15-5-8-19(18(22)9-15)31(2,29)30/h5,8-9,11-12,14,17,28H,3-4,6-7,10H2,1-2H3,(H,24,25,27)/b26-16-/t14?,17-/m1/s1.
What are the key properties of (3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-(4-hydroxyiminocyclohexyl)-N-(5-methylpyrazin-2-yl)propanamide?
(3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-(4-hydroxyiminocyclohexyl)-N-(5-methylpyrazin-2-yl)propanamide has a molecular weight of 464.98 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-(4-hydroxyiminocyclohexyl)-N-(5-methylpyrazin-2-yl)propanamide is sourced from PubChem (CID 174437054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).