3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylpentan-2-yl]phenyl]prop-2-enoic acid

C23H24ClN3O4S — CID 139688595

IUPAC3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylpentan-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(CCCn2ccnc2)CNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H24ClN3O4S/c24-21-8-10-22(11-9-21)32(30,31)26-16-20(2-1-14-27-15-13-25-17-27)19-6-3-18(4-7-19)5-12-23(28)29/h3-13,15,17,20,26H,1-2,14,16H2,(H,28,29)
InChIKeyXHOIMRAMHFINBL-UHFFFAOYSA-N
MW473.98 g/mol
LogP4.18
Rot. Bonds11

About 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylpentan-2-yl]phenyl]prop-2-enoic acid

3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylpentan-2-yl]phenyl]prop-2-enoic acid (PubChem CID 139688595) has the molecular formula C23H24ClN3O4S and a molecular weight of 473.98 g/mol. Its IUPAC name is 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylpentan-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylpentan-2-yl]phenyl]prop-2-enoic acid
PubChem CID139688595
Molecular FormulaC23H24ClN3O4S
Molecular Weight473.98 g/mol
Exact Mass473.12
IUPAC Name3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylpentan-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(CCCn2ccnc2)CNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H24ClN3O4S/c24-21-8-10-22(11-9-21)32(30,31)26-16-20(2-1-14-27-15-13-25-17-27)19-6-3-18(4-7-19)5-12-23(28)29/h3-13,15,17,20,26H,1-2,14,16H2,(H,28,29)
InChIKeyXHOIMRAMHFINBL-UHFFFAOYSA-N
XLogP4.18
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylpentan-2-yl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

2-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-imidazol-1-ylhexan-2-yl]phenoxy]acetic acid
CID 139688587
3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylhexan-2-yl]phenyl]propanoic acid
CID 139688596
3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019619
(E)-3-[4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid
CID 115405541
6-[(4-chlorophenyl)sulfonylamino]-5-pyridin-3-ylhexanoic acid;hydrochloride
CID 45262145
9-[(4-chlorophenyl)sulfonylamino]-8-pyridin-3-ylnonanoic acid
CID 10002506
9-[(4-chlorophenyl)sulfonylamino]-8-pyridin-3-ylnonanoic acid;hydrochloride
CID 45262201
8-[(4-fluorophenyl)sulfonylamino]-4-(3-imidazol-1-ylpropyl)octanoic acid
CID 19874702
3-(4-chlorophenyl)-N-[1,3-di(imidazol-1-yl)propan-2-yl]prop-2-enamide
CID 155663270
sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 173012997
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 78780942
(E)-3-[4-(2-methoxypropylsulfamoyl)phenyl]prop-2-enoic acid
CID 102695662

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylpentan-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylpentan-2-yl]phenyl]prop-2-enoic acid (CID 139688595) is 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylpentan-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylpentan-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylpentan-2-yl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(C(CCCn2ccnc2)CNS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylpentan-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is XHOIMRAMHFINBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4S/c24-21-8-10-22(11-9-21)32(30,31)26-16-20(2-1-14-27-15-13-25-17-27)19-6-3-18(4-7-19)5-12-23(28)29/h3-13,15,17,20,26H,1-2,14,16H2,(H,28,29).
What are the key properties of 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylpentan-2-yl]phenyl]prop-2-enoic acid?
3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylpentan-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 473.98 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylpentan-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 139688595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).