3-[4-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]phenyl]prop-2-enoic acid

C14H20N2O4S — CID 76906712

IUPAC3-[4-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]phenyl]prop-2-enoic acid
SMILESCC(C)N(C)S(=O)(=O)NCc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C14H20N2O4S/c1-11(2)16(3)21(19,20)15-10-13-6-4-12(5-7-13)8-9-14(17)18/h4-9,11,15H,10H2,1-3H3,(H,17,18)
InChIKeyQFWXOLONPYEZRC-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.46
Rot. Bonds7

About 3-[4-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]phenyl]prop-2-enoic acid

3-[4-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 76906712) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-[4-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]phenyl]prop-2-enoic acid
PubChem CID76906712
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name3-[4-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]phenyl]prop-2-enoic acid
SMILESCC(C)N(C)S(=O)(=O)NCc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C14H20N2O4S/c1-11(2)16(3)21(19,20)15-10-13-6-4-12(5-7-13)8-9-14(17)18/h4-9,11,15H,10H2,1-3H3,(H,17,18)
InChIKeyQFWXOLONPYEZRC-UHFFFAOYSA-N
XLogP1.46
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.46
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-[(2-methoxyethylsulfonylamino)methyl]phenyl]prop-2-enoic acid
CID 76912727
(Z)-3-[4-(methylaminomethyl)phenyl]prop-2-enoic acid
CID 146750094
3-[4-[[methyl(propan-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906223
(E)-3-[4-[(2-methoxypropanoylamino)methyl]phenyl]prop-2-enoic acid
CID 113374831
3-[4-[(cyclopropylmethylsulfonylamino)methyl]phenyl]prop-2-enoic acid
CID 77052504
(E)-3-[4-[(propan-2-ylcarbamoylamino)methyl]phenyl]prop-2-enoic acid
CID 109375013
3-[3-fluoro-4-[[methyl(propan-2-yl)sulfamoyl]amino]phenyl]prop-2-enoic acid
CID 76906743
3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54971818
(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 24950316
(E)-3-[4-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 94231065
3-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]prop-2-enoic acid
CID 77045144
5-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]-2,3-dihydro-1H-isoindole
CID 105357723

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]phenyl]prop-2-enoic acid (CID 76906712) is 3-[4-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]phenyl]prop-2-enoic acid is CC(C)N(C)S(=O)(=O)NCc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is QFWXOLONPYEZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-11(2)16(3)21(19,20)15-10-13-6-4-12(5-7-13)8-9-14(17)18/h4-9,11,15H,10H2,1-3H3,(H,17,18).
What are the key properties of 3-[4-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]phenyl]prop-2-enoic acid?
3-[4-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 312.39 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76906712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).