4-[2-(cyclopropylmethylsulfonylamino)ethyl]benzoic acid

C13H17NO4S — CID 64987591

IUPAC4-[2-(cyclopropylmethylsulfonylamino)ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNS(=O)(=O)CC2CC2)cc1
InChIInChI=1S/C13H17NO4S/c15-13(16)12-5-3-10(4-6-12)7-8-14-19(17,18)9-11-1-2-11/h3-6,11,14H,1-2,7-9H2,(H,15,16)
InChIKeyOXCMOWDBFBSOMB-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.26
Rot. Bonds7

About 4-[2-(cyclopropylmethylsulfonylamino)ethyl]benzoic acid

4-[2-(cyclopropylmethylsulfonylamino)ethyl]benzoic acid (PubChem CID 64987591) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethylsulfonylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(cyclopropylmethylsulfonylamino)ethyl]benzoic acid
PubChem CID64987591
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name4-[2-(cyclopropylmethylsulfonylamino)ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNS(=O)(=O)CC2CC2)cc1
InChIInChI=1S/C13H17NO4S/c15-13(16)12-5-3-10(4-6-12)7-8-14-19(17,18)9-11-1-2-11/h3-6,11,14H,1-2,7-9H2,(H,15,16)
InChIKeyOXCMOWDBFBSOMB-UHFFFAOYSA-N
XLogP1.26
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(3-methoxypropylsulfonylamino)ethyl]benzoic acid
CID 63290444
4-[2-(hexadecylsulfonylamino)ethyl]benzoic acid
CID 12945832
4-[2-(diethylsulfamoylamino)ethyl]benzoic acid
CID 43234508
4-[2-(1H-pyrazol-4-ylsulfonylamino)ethyl]benzoic acid
CID 60917023
4-[2-(3-cyclobutylpropanoylamino)ethyl]benzoic acid
CID 120512953
4-[2-(cyclopropylmethoxy)ethyl]benzoic acid
CID 67025841
4-(cyclopropylmethylsulfonylamino)-3-methylbenzoic acid
CID 64987418
3-[4-[(cyclopropylmethylsulfonylamino)methyl]phenyl]prop-2-enoic acid
CID 77052504
3-amino-4-(cyclopropylmethylsulfonylamino)benzoic acid
CID 64987527
4-[2-(2-morpholin-4-ylethylsulfamoyl)ethyl]benzoic acid
CID 90187479
N-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide
CID 120715714
4-(2-pyridin-4-ylethylsulfamoyl)benzoic acid
CID 60915127

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethylsulfonylamino)ethyl]benzoic acid?
The IUPAC name of 4-[2-(cyclopropylmethylsulfonylamino)ethyl]benzoic acid (CID 64987591) is 4-[2-(cyclopropylmethylsulfonylamino)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(cyclopropylmethylsulfonylamino)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(cyclopropylmethylsulfonylamino)ethyl]benzoic acid is O=C(O)c1ccc(CCNS(=O)(=O)CC2CC2)cc1.
What is the InChIKey of 4-[2-(cyclopropylmethylsulfonylamino)ethyl]benzoic acid?
The InChIKey is OXCMOWDBFBSOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c15-13(16)12-5-3-10(4-6-12)7-8-14-19(17,18)9-11-1-2-11/h3-6,11,14H,1-2,7-9H2,(H,15,16).
What are the key properties of 4-[2-(cyclopropylmethylsulfonylamino)ethyl]benzoic acid?
4-[2-(cyclopropylmethylsulfonylamino)ethyl]benzoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethylsulfonylamino)ethyl]benzoic acid is sourced from PubChem (CID 64987591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).