(E)-3-[3-chloro-4-(cyclopropylsulfamoyl)phenyl]prop-2-enoic acid

C12H12ClNO4S — CID 109375268

IUPAC(E)-3-[3-chloro-4-(cyclopropylsulfamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)NC2CC2)c(Cl)c1
InChIInChI=1S/C12H12ClNO4S/c13-10-7-8(2-6-12(15)16)1-5-11(10)19(17,18)14-9-3-4-9/h1-2,5-7,9,14H,3-4H2,(H,15,16)/b6-2+
InChIKeyOFRKKIQGCJIIQQ-QHHAFSJGSA-N
MW301.75 g/mol
LogP1.88
Rot. Bonds5

About (E)-3-[3-chloro-4-(cyclopropylsulfamoyl)phenyl]prop-2-enoic acid

(E)-3-[3-chloro-4-(cyclopropylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 109375268) has the molecular formula C12H12ClNO4S and a molecular weight of 301.75 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-(cyclopropylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-(cyclopropylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID109375268
Molecular FormulaC12H12ClNO4S
Molecular Weight301.75 g/mol
Exact Mass301.02
IUPAC Name(E)-3-[3-chloro-4-(cyclopropylsulfamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)NC2CC2)c(Cl)c1
InChIInChI=1S/C12H12ClNO4S/c13-10-7-8(2-6-12(15)16)1-5-11(10)19(17,18)14-9-3-4-9/h1-2,5-7,9,14H,3-4H2,(H,15,16)/b6-2+
InChIKeyOFRKKIQGCJIIQQ-QHHAFSJGSA-N
XLogP1.88
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 51.88
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

(E)-3-[3-chloro-4-(ethylsulfamoyl)phenyl]prop-2-enoic acid
CID 94231086
3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid
CID 76906865
3-[3-chloro-4-(3-methylbutylsulfamoyl)phenyl]prop-2-enoic acid
CID 76906900
3-[3-chloro-4-[cyclopropyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907900
(E)-3-[3-(cyclobutylsulfamoyl)phenyl]prop-2-enoic acid
CID 55066889
3-[4-(piperidin-4-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 76899841
3-[3-chloro-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907027
(E)-3-[4-methyl-3-(thiolan-3-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 103064573
3-[5-(cyclopropylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76922979
3-[3-chloro-4-(diethylsulfamoyl)phenyl]prop-2-enoic acid
CID 76907150
3-[3-chloro-4-[methyl(propyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907917
3-(3-chloro-4-sulfamoylphenyl)prop-2-enamide
CID 169482354

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-(cyclopropylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-4-(cyclopropylsulfamoyl)phenyl]prop-2-enoic acid (CID 109375268) is (E)-3-[3-chloro-4-(cyclopropylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-4-(cyclopropylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-4-(cyclopropylsulfamoyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(S(=O)(=O)NC2CC2)c(Cl)c1.
What is the InChIKey of (E)-3-[3-chloro-4-(cyclopropylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is OFRKKIQGCJIIQQ-QHHAFSJGSA-N. The full InChI is InChI=1S/C12H12ClNO4S/c13-10-7-8(2-6-12(15)16)1-5-11(10)19(17,18)14-9-3-4-9/h1-2,5-7,9,14H,3-4H2,(H,15,16)/b6-2+.
What are the key properties of (E)-3-[3-chloro-4-(cyclopropylsulfamoyl)phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-4-(cyclopropylsulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 301.75 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-(cyclopropylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).