4-[[(1S,6R)-2-bicyclo[4.1.0]heptanyl]sulfamoyl]-3-chlorobenzoic acid

C14H16ClNO4S — CID 139021849

IUPAC4-[[(1S,6R)-2-bicyclo[4.1.0]heptanyl]sulfamoyl]-3-chlorobenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NC2CCC[C@@H]3C[C@H]23)c(Cl)c1
InChIInChI=1S/C14H16ClNO4S/c15-11-7-9(14(17)18)4-5-13(11)21(19,20)16-12-3-1-2-8-6-10(8)12/h4-5,7-8,10,12,16H,1-3,6H2,(H,17,18)/t8-,10+,12?/m1/s1
InChIKeySNYQMFAOQYHNFZ-RWPGAEDHSA-N
MW329.81 g/mol
LogP2.51
Rot. Bonds4

About 4-[[(1S,6R)-2-bicyclo[4.1.0]heptanyl]sulfamoyl]-3-chlorobenzoic acid

4-[[(1S,6R)-2-bicyclo[4.1.0]heptanyl]sulfamoyl]-3-chlorobenzoic acid (PubChem CID 139021849) has the molecular formula C14H16ClNO4S and a molecular weight of 329.81 g/mol. Its IUPAC name is 4-[[(1S,6R)-2-bicyclo[4.1.0]heptanyl]sulfamoyl]-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[[(1S,6R)-2-bicyclo[4.1.0]heptanyl]sulfamoyl]-3-chlorobenzoic acid
PubChem CID139021849
Molecular FormulaC14H16ClNO4S
Molecular Weight329.81 g/mol
Exact Mass329.05
IUPAC Name4-[[(1S,6R)-2-bicyclo[4.1.0]heptanyl]sulfamoyl]-3-chlorobenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NC2CCC[C@@H]3C[C@H]23)c(Cl)c1
InChIInChI=1S/C14H16ClNO4S/c15-11-7-9(14(17)18)4-5-13(11)21(19,20)16-12-3-1-2-8-6-10(8)12/h4-5,7-8,10,12,16H,1-3,6H2,(H,17,18)/t8-,10+,12?/m1/s1
InChIKeySNYQMFAOQYHNFZ-RWPGAEDHSA-N
XLogP2.51
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,6R)-2-bicyclo[4.1.0]heptanyl]sulfamoyl]-3-chlorobenzoic acid?
The IUPAC name of 4-[[(1S,6R)-2-bicyclo[4.1.0]heptanyl]sulfamoyl]-3-chlorobenzoic acid (CID 139021849) is 4-[[(1S,6R)-2-bicyclo[4.1.0]heptanyl]sulfamoyl]-3-chlorobenzoic acid.
What is the SMILES notation for 4-[[(1S,6R)-2-bicyclo[4.1.0]heptanyl]sulfamoyl]-3-chlorobenzoic acid?
The canonical SMILES for 4-[[(1S,6R)-2-bicyclo[4.1.0]heptanyl]sulfamoyl]-3-chlorobenzoic acid is O=C(O)c1ccc(S(=O)(=O)NC2CCC[C@@H]3C[C@H]23)c(Cl)c1.
What is the InChIKey of 4-[[(1S,6R)-2-bicyclo[4.1.0]heptanyl]sulfamoyl]-3-chlorobenzoic acid?
The InChIKey is SNYQMFAOQYHNFZ-RWPGAEDHSA-N. The full InChI is InChI=1S/C14H16ClNO4S/c15-11-7-9(14(17)18)4-5-13(11)21(19,20)16-12-3-1-2-8-6-10(8)12/h4-5,7-8,10,12,16H,1-3,6H2,(H,17,18)/t8-,10+,12?/m1/s1.
What are the key properties of 4-[[(1S,6R)-2-bicyclo[4.1.0]heptanyl]sulfamoyl]-3-chlorobenzoic acid?
4-[[(1S,6R)-2-bicyclo[4.1.0]heptanyl]sulfamoyl]-3-chlorobenzoic acid has a molecular weight of 329.81 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,6R)-2-bicyclo[4.1.0]heptanyl]sulfamoyl]-3-chlorobenzoic acid is sourced from PubChem (CID 139021849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).