3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoylmethyl]benzoic acid

C14H19NO5S — CID 114755957

IUPAC3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CS(=O)(=O)NCC2(CCO)CC2)c1
InChIInChI=1S/C14H19NO5S/c16-7-6-14(4-5-14)10-15-21(19,20)9-11-2-1-3-12(8-11)13(17)18/h1-3,8,15-16H,4-7,9-10H2,(H,17,18)
InChIKeyNNQKPVZOUSPUBS-UHFFFAOYSA-N
MW313.37 g/mol
LogP0.97
Rot. Bonds8

About 3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoylmethyl]benzoic acid

3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoylmethyl]benzoic acid (PubChem CID 114755957) has the molecular formula C14H19NO5S and a molecular weight of 313.37 g/mol. Its IUPAC name is 3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoylmethyl]benzoic acid
PubChem CID114755957
Molecular FormulaC14H19NO5S
Molecular Weight313.37 g/mol
Exact Mass313.10
IUPAC Name3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CS(=O)(=O)NCC2(CCO)CC2)c1
InChIInChI=1S/C14H19NO5S/c16-7-6-14(4-5-14)10-15-21(19,20)9-11-2-1-3-12(8-11)13(17)18/h1-3,8,15-16H,4-7,9-10H2,(H,17,18)
InChIKeyNNQKPVZOUSPUBS-UHFFFAOYSA-N
XLogP0.97
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499122
3-(benzylsulfamoylmethyl)benzoic acid
CID 43362532
3-[(1-methylcyclopentyl)sulfamoylmethyl]benzoic acid
CID 61365990
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid
CID 107848248
4-bromo-3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid
CID 114755990
3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid
CID 61403731
3-(ethylsulfonylmethyl)benzoic acid
CID 43386055
3-[(2-methoxy-2-oxoethyl)sulfamoylmethyl]benzoic acid
CID 43362438
3-(1-hydroxybutan-2-ylsulfamoylmethyl)benzoic acid
CID 43498960
2-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]acetic acid
CID 114755967
3-(2-pyrrol-1-ylethylsulfamoylmethyl)benzoic acid
CID 106390646
3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid
CID 43525945

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoylmethyl]benzoic acid?
The IUPAC name of 3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoylmethyl]benzoic acid (CID 114755957) is 3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoylmethyl]benzoic acid.
What is the SMILES notation for 3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoylmethyl]benzoic acid?
The canonical SMILES for 3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoylmethyl]benzoic acid is O=C(O)c1cccc(CS(=O)(=O)NCC2(CCO)CC2)c1.
What is the InChIKey of 3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoylmethyl]benzoic acid?
The InChIKey is NNQKPVZOUSPUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c16-7-6-14(4-5-14)10-15-21(19,20)9-11-2-1-3-12(8-11)13(17)18/h1-3,8,15-16H,4-7,9-10H2,(H,17,18).
What are the key properties of 3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoylmethyl]benzoic acid?
3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoylmethyl]benzoic acid has a molecular weight of 313.37 g/mol, XLogP of 0.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoylmethyl]benzoic acid is sourced from PubChem (CID 114755957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).