[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate

C23H24N4O7S — CID 172582981

IUPAC[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate
SMILESN#Cc1cncc([C@@H]2CCON2C(=O)C2CCC(COS(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C23H24N4O7S/c24-12-17-11-19(14-25-13-17)22-9-10-33-26(22)23(28)18-3-1-16(2-4-18)15-34-35(31,32)21-7-5-20(6-8-21)27(29)30/h5-8,11,13-14,16,18,22H,1-4,9-10,15H2/t16?,18?,22-/m0/s1
InChIKeyRIASNUXYMGOXPH-QRFVXNFXSA-N
MW500.53 g/mol
LogP3.28
Rot. Bonds7

About [4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate

[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate (PubChem CID 172582981) has the molecular formula C23H24N4O7S and a molecular weight of 500.53 g/mol. Its IUPAC name is [4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate
PubChem CID172582981
Molecular FormulaC23H24N4O7S
Molecular Weight500.53 g/mol
Exact Mass500.14
IUPAC Name[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate
SMILESN#Cc1cncc([C@@H]2CCON2C(=O)C2CCC(COS(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C23H24N4O7S/c24-12-17-11-19(14-25-13-17)22-9-10-33-26(22)23(28)18-3-1-16(2-4-18)15-34-35(31,32)21-7-5-20(6-8-21)27(29)30/h5-8,11,13-14,16,18,22H,1-4,9-10,15H2/t16?,18?,22-/m0/s1
InChIKeyRIASNUXYMGOXPH-QRFVXNFXSA-N
XLogP3.28
TPSA152.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate
CID 172582771
5-[(3S)-2-[4-(hydroxymethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
CID 172582773
5-[(3S)-2-(piperidine-4-carbonyl)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
CID 162376340
tert-butyl 4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
CID 162376389
5-[(3S)-2-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
CID 172581548
5-[(3S)-2-(4-methylpiperidine-4-carbonyl)-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
CID 162376329
5-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]-2-fluorobenzonitrile
CID 172582777
[(3S)-3-(5-methyl-3-pyridinyl)-1,2-oxazolidin-2-yl]-piperidin-4-ylmethanone
CID 172581383
3-[2-(cyclohexanecarbonyl)-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile
CID 172582946
ethyl 3-[[2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonyl]amino]azetidine-1-carboxylate
CID 162376600
1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-6-fluoroindazole-5-carbonitrile
CID 172581754
3-fluoro-5-[(3S)-2-[4-[(5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile
CID 172582101

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate?
The IUPAC name of [4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate (CID 172582981) is [4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate.
What is the SMILES notation for [4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate?
The canonical SMILES for [4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate is N#Cc1cncc([C@@H]2CCON2C(=O)C2CCC(COS(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1.
What is the InChIKey of [4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate?
The InChIKey is RIASNUXYMGOXPH-QRFVXNFXSA-N. The full InChI is InChI=1S/C23H24N4O7S/c24-12-17-11-19(14-25-13-17)22-9-10-33-26(22)23(28)18-3-1-16(2-4-18)15-34-35(31,32)21-7-5-20(6-8-21)27(29)30/h5-8,11,13-14,16,18,22H,1-4,9-10,15H2/t16?,18?,22-/m0/s1.
What are the key properties of [4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate?
[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate has a molecular weight of 500.53 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate is sourced from PubChem (CID 172582981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).