(E)-3-[4-[benzyl(propan-2-yl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid

C19H20ClNO4S — CID 113226952

IUPAC(E)-3-[4-[benzyl(propan-2-yl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid
SMILESCC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C19H20ClNO4S/c1-14(2)21(13-16-6-4-3-5-7-16)26(24,25)18-10-8-15(12-17(18)20)9-11-19(22)23/h3-12,14H,13H2,1-2H3,(H,22,23)/b11-9+
InChIKeySDSNRQKHJGPYBJ-PKNBQFBNSA-N
MW393.89 g/mol
LogP4.04
Rot. Bonds7

About (E)-3-[4-[benzyl(propan-2-yl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid

(E)-3-[4-[benzyl(propan-2-yl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid (PubChem CID 113226952) has the molecular formula C19H20ClNO4S and a molecular weight of 393.89 g/mol. Its IUPAC name is (E)-3-[4-[benzyl(propan-2-yl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[benzyl(propan-2-yl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid
PubChem CID113226952
Molecular FormulaC19H20ClNO4S
Molecular Weight393.89 g/mol
Exact Mass393.08
IUPAC Name(E)-3-[4-[benzyl(propan-2-yl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid
SMILESCC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C19H20ClNO4S/c1-14(2)21(13-16-6-4-3-5-7-16)26(24,25)18-10-8-15(12-17(18)20)9-11-19(22)23/h3-12,14H,13H2,1-2H3,(H,22,23)/b11-9+
InChIKeySDSNRQKHJGPYBJ-PKNBQFBNSA-N
XLogP4.04
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-chloro-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907027
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-[cyclopropyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907900
(E)-3-[4-[ethyl(propan-2-yl)sulfamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 116529873
3-[3-chloro-4-(3-methylbutylsulfamoyl)phenyl]prop-2-enoic acid
CID 76906900
(E)-3-[3-chloro-4-(ethylsulfamoyl)phenyl]prop-2-enoic acid
CID 94231086
3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54975079
(E)-3-[4-[bis(2-methylpropyl)amino]-3-chlorophenyl]prop-2-enoic acid
CID 81151940
3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid
CID 76906865
N-benzyl-N-propan-2-ylbenzenesulfonamide
CID 2813484
N-benzyl-2,5-difluoro-N-propan-2-ylbenzenesulfonamide
CID 60516930

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[benzyl(propan-2-yl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[benzyl(propan-2-yl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid (CID 113226952) is (E)-3-[4-[benzyl(propan-2-yl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[benzyl(propan-2-yl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[benzyl(propan-2-yl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid is CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(/C=C/C(=O)O)cc1Cl.
What is the InChIKey of (E)-3-[4-[benzyl(propan-2-yl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid?
The InChIKey is SDSNRQKHJGPYBJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H20ClNO4S/c1-14(2)21(13-16-6-4-3-5-7-16)26(24,25)18-10-8-15(12-17(18)20)9-11-19(22)23/h3-12,14H,13H2,1-2H3,(H,22,23)/b11-9+.
What are the key properties of (E)-3-[4-[benzyl(propan-2-yl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid?
(E)-3-[4-[benzyl(propan-2-yl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid has a molecular weight of 393.89 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[benzyl(propan-2-yl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid is sourced from PubChem (CID 113226952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).