pyridin-3-yl 3-(cyclopropylsulfamoyl)benzenesulfonate

C14H14N2O5S2 — CID 75453084

IUPACpyridin-3-yl 3-(cyclopropylsulfamoyl)benzenesulfonate
SMILESO=S(=O)(NC1CC1)c1cccc(S(=O)(=O)Oc2cccnc2)c1
InChIInChI=1S/C14H14N2O5S2/c17-22(18,16-11-6-7-11)13-4-1-5-14(9-13)23(19,20)21-12-3-2-8-15-10-12/h1-5,8-11,16H,6-7H2
InChIKeyJMUDQDUNFNCZEA-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.29
Rot. Bonds6

About pyridin-3-yl 3-(cyclopropylsulfamoyl)benzenesulfonate

pyridin-3-yl 3-(cyclopropylsulfamoyl)benzenesulfonate (PubChem CID 75453084) has the molecular formula C14H14N2O5S2 and a molecular weight of 354.41 g/mol. Its IUPAC name is pyridin-3-yl 3-(cyclopropylsulfamoyl)benzenesulfonate.

Molecular Properties

Compound Namepyridin-3-yl 3-(cyclopropylsulfamoyl)benzenesulfonate
PubChem CID75453084
Molecular FormulaC14H14N2O5S2
Molecular Weight354.41 g/mol
Exact Mass354.03
IUPAC Namepyridin-3-yl 3-(cyclopropylsulfamoyl)benzenesulfonate
SMILESO=S(=O)(NC1CC1)c1cccc(S(=O)(=O)Oc2cccnc2)c1
InChIInChI=1S/C14H14N2O5S2/c17-22(18,16-11-6-7-11)13-4-1-5-14(9-13)23(19,20)21-12-3-2-8-15-10-12/h1-5,8-11,16H,6-7H2
InChIKeyJMUDQDUNFNCZEA-UHFFFAOYSA-N
XLogP1.29
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-cyanocyclohexyl)pyridine-3-sulfonamide
CID 116816994
methyl 4-(pyridin-3-ylsulfonylamino)cyclohexane-1-carboxylate
CID 115617333
N-(3-aminocyclobutyl)pyridine-3-sulfonamide
CID 43597835
3-N-cyclopropyl-1-N-[4-(trifluoromethyl)cyclohexyl]benzene-1,3-disulfonamide
CID 78842483
(3-iodophenyl) pyridine-3-sulfonate
CID 60548770
N-pyrrolidin-3-ylpyridine-3-sulfonamide
CID 62380285
3-N-[3-(cyclopropylsulfamoyl)phenyl]benzene-1,3-disulfonamide
CID 18284788
1-N-cyclopropyl-3-N-(2-methylpiperidin-3-yl)benzene-1,3-disulfonamide
CID 120726415
3-tert-butyl-N-cyclopropylbenzenesulfonamide
CID 59019434
N-(4-aminocyclohexyl)-3-bromobenzenesulfonamide
CID 62314743
3-N-(oxan-4-yl)benzene-1,3-disulfonamide
CID 43610535
3-(cycloheptylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide
CID 109064880

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 3-(cyclopropylsulfamoyl)benzenesulfonate?
The IUPAC name of pyridin-3-yl 3-(cyclopropylsulfamoyl)benzenesulfonate (CID 75453084) is pyridin-3-yl 3-(cyclopropylsulfamoyl)benzenesulfonate.
What is the SMILES notation for pyridin-3-yl 3-(cyclopropylsulfamoyl)benzenesulfonate?
The canonical SMILES for pyridin-3-yl 3-(cyclopropylsulfamoyl)benzenesulfonate is O=S(=O)(NC1CC1)c1cccc(S(=O)(=O)Oc2cccnc2)c1.
What is the InChIKey of pyridin-3-yl 3-(cyclopropylsulfamoyl)benzenesulfonate?
The InChIKey is JMUDQDUNFNCZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S2/c17-22(18,16-11-6-7-11)13-4-1-5-14(9-13)23(19,20)21-12-3-2-8-15-10-12/h1-5,8-11,16H,6-7H2.
What are the key properties of pyridin-3-yl 3-(cyclopropylsulfamoyl)benzenesulfonate?
pyridin-3-yl 3-(cyclopropylsulfamoyl)benzenesulfonate has a molecular weight of 354.41 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 3-(cyclopropylsulfamoyl)benzenesulfonate is sourced from PubChem (CID 75453084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).