methyl 4-[(2-chloro-3-pyridinyl)sulfonylamino]cyclohexane-1-carboxylate

C13H17ClN2O4S — CID 115641381

IUPACmethyl 4-[(2-chloro-3-pyridinyl)sulfonylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NS(=O)(=O)c2cccnc2Cl)CC1
InChIInChI=1S/C13H17ClN2O4S/c1-20-13(17)9-4-6-10(7-5-9)16-21(18,19)11-3-2-8-15-12(11)14/h2-3,8-10,16H,4-7H2,1H3
InChIKeySTGXMWOXBMNKOA-UHFFFAOYSA-N
MW332.81 g/mol
LogP1.75
Rot. Bonds4

About methyl 4-[(2-chloro-3-pyridinyl)sulfonylamino]cyclohexane-1-carboxylate

methyl 4-[(2-chloro-3-pyridinyl)sulfonylamino]cyclohexane-1-carboxylate (PubChem CID 115641381) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is methyl 4-[(2-chloro-3-pyridinyl)sulfonylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-chloro-3-pyridinyl)sulfonylamino]cyclohexane-1-carboxylate
PubChem CID115641381
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC Namemethyl 4-[(2-chloro-3-pyridinyl)sulfonylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NS(=O)(=O)c2cccnc2Cl)CC1
InChIInChI=1S/C13H17ClN2O4S/c1-20-13(17)9-4-6-10(7-5-9)16-21(18,19)11-3-2-8-15-12(11)14/h2-3,8-10,16H,4-7H2,1H3
InChIKeySTGXMWOXBMNKOA-UHFFFAOYSA-N
XLogP1.75
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-cyclobutylpyridine-3-sulfonamide
CID 62414188
methyl 4-(pyridin-3-ylsulfonylamino)cyclohexane-1-carboxylate
CID 115617333
methyl 4-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylate
CID 115617309
2-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pyridine-3-sulfonamide
CID 65472564
methyl (2S)-2-[(2-chloro-3-pyridinyl)sulfonylamino]propanoate
CID 61150966
methyl 4-[(2-methylpyrazol-3-yl)sulfonylamino]cyclohexane-1-carboxylate
CID 104710389
N-[4-[(2-chloro-3-pyridinyl)sulfonylamino]phenyl]cyclopropanecarboxamide
CID 24650969
3-chloro-N-cyclopropylpyridine-2-sulfonamide
CID 71646489
3-[(2-chloro-3-pyridinyl)sulfonylamino]-N-cyclopropylpropanamide
CID 113220281
methyl 1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylate
CID 114599507
methyl 4-[[4-(1,3-oxazol-2-yl)phenyl]sulfonylamino]cyclohexane-1-carboxylate
CID 58292157
methyl 4-(methylsulfamoylamino)cyclohexane-1-carboxylate
CID 114811643

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloro-3-pyridinyl)sulfonylamino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(2-chloro-3-pyridinyl)sulfonylamino]cyclohexane-1-carboxylate (CID 115641381) is methyl 4-[(2-chloro-3-pyridinyl)sulfonylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(2-chloro-3-pyridinyl)sulfonylamino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(2-chloro-3-pyridinyl)sulfonylamino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NS(=O)(=O)c2cccnc2Cl)CC1.
What is the InChIKey of methyl 4-[(2-chloro-3-pyridinyl)sulfonylamino]cyclohexane-1-carboxylate?
The InChIKey is STGXMWOXBMNKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4S/c1-20-13(17)9-4-6-10(7-5-9)16-21(18,19)11-3-2-8-15-12(11)14/h2-3,8-10,16H,4-7H2,1H3.
What are the key properties of methyl 4-[(2-chloro-3-pyridinyl)sulfonylamino]cyclohexane-1-carboxylate?
methyl 4-[(2-chloro-3-pyridinyl)sulfonylamino]cyclohexane-1-carboxylate has a molecular weight of 332.81 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloro-3-pyridinyl)sulfonylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 115641381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).