3-[5-(cyclopropylmethylsulfonylamino)-2-methylphenyl]prop-2-enoic acid

C14H17NO4S — CID 77052514

IUPAC3-[5-(cyclopropylmethylsulfonylamino)-2-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(NS(=O)(=O)CC2CC2)cc1C=CC(=O)O
InChIInChI=1S/C14H17NO4S/c1-10-2-6-13(8-12(10)5-7-14(16)17)15-20(18,19)9-11-3-4-11/h2,5-8,11,15H,3-4,9H2,1H3,(H,16,17)
InChIKeyKAXFEQVFRMNSHG-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.24
Rot. Bonds6

About 3-[5-(cyclopropylmethylsulfonylamino)-2-methylphenyl]prop-2-enoic acid

3-[5-(cyclopropylmethylsulfonylamino)-2-methylphenyl]prop-2-enoic acid (PubChem CID 77052514) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[5-(cyclopropylmethylsulfonylamino)-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(cyclopropylmethylsulfonylamino)-2-methylphenyl]prop-2-enoic acid
PubChem CID77052514
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name3-[5-(cyclopropylmethylsulfonylamino)-2-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(NS(=O)(=O)CC2CC2)cc1C=CC(=O)O
InChIInChI=1S/C14H17NO4S/c1-10-2-6-13(8-12(10)5-7-14(16)17)15-20(18,19)9-11-3-4-11/h2,5-8,11,15H,3-4,9H2,1H3,(H,16,17)
InChIKeyKAXFEQVFRMNSHG-UHFFFAOYSA-N
XLogP2.24
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(cyclopropylmethylsulfonylamino)phenyl]prop-2-enoic acid
CID 77052404
5-(cyclohexylmethylsulfonylamino)-2-methylbenzoic acid
CID 63653860
3-[2-methyl-5-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 77011648
(E)-3-[5-(2-cyclopropylethylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 81488602
3-[4-(cyclopropylmethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 77052484
1-cyclopropyl-N-(3,4-dicyanophenyl)methanesulfonamide
CID 114002396
3-[2-methyl-5-(oxane-3-carbonylamino)phenyl]prop-2-enoic acid
CID 77011669
3-[4-[(cyclopropylmethylsulfonylamino)methyl]phenyl]prop-2-enoic acid
CID 77052504
4-(cyclopropylmethylsulfonylamino)-3-methylbenzoic acid
CID 64987418
3-[2-methyl-5-(thiophene-3-carbonylamino)phenyl]prop-2-enoic acid
CID 77011726
(E)-3-[5-[(3-methoxy-3-methylbutanoyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 103022386
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583

Frequently Asked Questions

What is the IUPAC name of 3-[5-(cyclopropylmethylsulfonylamino)-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-(cyclopropylmethylsulfonylamino)-2-methylphenyl]prop-2-enoic acid (CID 77052514) is 3-[5-(cyclopropylmethylsulfonylamino)-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(cyclopropylmethylsulfonylamino)-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(cyclopropylmethylsulfonylamino)-2-methylphenyl]prop-2-enoic acid is Cc1ccc(NS(=O)(=O)CC2CC2)cc1C=CC(=O)O.
What is the InChIKey of 3-[5-(cyclopropylmethylsulfonylamino)-2-methylphenyl]prop-2-enoic acid?
The InChIKey is KAXFEQVFRMNSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-10-2-6-13(8-12(10)5-7-14(16)17)15-20(18,19)9-11-3-4-11/h2,5-8,11,15H,3-4,9H2,1H3,(H,16,17).
What are the key properties of 3-[5-(cyclopropylmethylsulfonylamino)-2-methylphenyl]prop-2-enoic acid?
3-[5-(cyclopropylmethylsulfonylamino)-2-methylphenyl]prop-2-enoic acid has a molecular weight of 295.36 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(cyclopropylmethylsulfonylamino)-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 77052514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).