(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]pyrazin-2-yl]propanamide

C21H25ClN4O4S — CID 135474732

IUPAC(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]pyrazin-2-yl]propanamide
SMILESC/C(=N/O)c1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1
InChIInChI=1S/C21H25ClN4O4S/c1-13(26-28)18-11-24-20(12-23-18)25-21(27)16(9-14-5-3-4-6-14)15-7-8-19(17(22)10-15)31(2,29)30/h7-8,10-12,14,16,28H,3-6,9H2,1-2H3,(H,24,25,27)/b26-13-/t16-/m1/s1
InChIKeyLFQVDCHGADGOPL-NCQSQGRDSA-N
MW464.98 g/mol
LogP4.03
Rot. Bonds7

About (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]pyrazin-2-yl]propanamide

(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]pyrazin-2-yl]propanamide (PubChem CID 135474732) has the molecular formula C21H25ClN4O4S and a molecular weight of 464.98 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]pyrazin-2-yl]propanamide
PubChem CID135474732
Molecular FormulaC21H25ClN4O4S
Molecular Weight464.98 g/mol
Exact Mass464.13
IUPAC Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]pyrazin-2-yl]propanamide
SMILESC/C(=N/O)c1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1
InChIInChI=1S/C21H25ClN4O4S/c1-13(26-28)18-11-24-20(12-23-18)25-21(27)16(9-14-5-3-4-6-14)15-7-8-19(17(22)10-15)31(2,29)30/h7-8,10-12,14,16,28H,3-6,9H2,1-2H3,(H,24,25,27)/b26-13-/t16-/m1/s1
InChIKeyLFQVDCHGADGOPL-NCQSQGRDSA-N
XLogP4.03
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.98
LogP ≤ 54.03
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]pyrazin-2-yl]propanamide?
The IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]pyrazin-2-yl]propanamide (CID 135474732) is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]pyrazin-2-yl]propanamide.
What is the SMILES notation for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]pyrazin-2-yl]propanamide?
The canonical SMILES for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]pyrazin-2-yl]propanamide is C/C(=N/O)c1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1.
What is the InChIKey of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]pyrazin-2-yl]propanamide?
The InChIKey is LFQVDCHGADGOPL-NCQSQGRDSA-N. The full InChI is InChI=1S/C21H25ClN4O4S/c1-13(26-28)18-11-24-20(12-23-18)25-21(27)16(9-14-5-3-4-6-14)15-7-8-19(17(22)10-15)31(2,29)30/h7-8,10-12,14,16,28H,3-6,9H2,1-2H3,(H,24,25,27)/b26-13-/t16-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]pyrazin-2-yl]propanamide?
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]pyrazin-2-yl]propanamide has a molecular weight of 464.98 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]pyrazin-2-yl]propanamide is sourced from PubChem (CID 135474732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).