2-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-imidazol-1-ylhexan-2-yl]phenoxy]acetic acid

C23H26ClN3O5S — CID 139688587

IUPAC2-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-imidazol-1-ylhexan-2-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(CCCCn2ccnc2)CNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H26ClN3O5S/c24-20-6-10-22(11-7-20)33(30,31)26-15-19(3-1-2-13-27-14-12-25-17-27)18-4-8-21(9-5-18)32-16-23(28)29/h4-12,14,17,19,26H,1-3,13,15-16H2,(H,28,29)
InChIKeyMHPFQWLPJVOCAZ-UHFFFAOYSA-N
MW492.00 g/mol
LogP3.93
Rot. Bonds13

About 2-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-imidazol-1-ylhexan-2-yl]phenoxy]acetic acid

2-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-imidazol-1-ylhexan-2-yl]phenoxy]acetic acid (PubChem CID 139688587) has the molecular formula C23H26ClN3O5S and a molecular weight of 492.00 g/mol. Its IUPAC name is 2-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-imidazol-1-ylhexan-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-imidazol-1-ylhexan-2-yl]phenoxy]acetic acid
PubChem CID139688587
Molecular FormulaC23H26ClN3O5S
Molecular Weight492.00 g/mol
Exact Mass491.13
IUPAC Name2-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-imidazol-1-ylhexan-2-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(CCCCn2ccnc2)CNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H26ClN3O5S/c24-20-6-10-22(11-7-20)33(30,31)26-15-19(3-1-2-13-27-14-12-25-17-27)18-4-8-21(9-5-18)32-16-23(28)29/h4-12,14,17,19,26H,1-3,13,15-16H2,(H,28,29)
InChIKeyMHPFQWLPJVOCAZ-UHFFFAOYSA-N
XLogP3.93
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylpentan-2-yl]phenyl]prop-2-enoic acid
CID 139688595
3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylhexan-2-yl]phenyl]propanoic acid
CID 139688596
1-[4-(4-chlorophenoxy)butyl]imidazole
CID 2843495
1-[2-(4-chlorophenoxy)ethylamino]-5-imidazol-1-ylpentan-1-ol;dihydrochloride
CID 70213779
9-[(4-chlorophenyl)sulfonylamino]-8-pyridin-3-ylnonanoic acid
CID 10002506
1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-imidazol-1-ylpropyl)thiourea
CID 73351094
9-[(4-chlorophenyl)sulfonylamino]-8-pyridin-3-ylnonanoic acid;hydrochloride
CID 45262201
2-[4-(2,2-difluoroethylsulfamoyl)phenoxy]acetic acid
CID 115405544
2-[4-(imidazol-1-ylmethyl)phenoxy]acetic acid
CID 12870444
6-[(4-chlorophenyl)sulfonylamino]-5-pyridin-3-ylhexanoic acid;hydrochloride
CID 45262145
N-[2-(4-chlorophenoxy)-5-imidazol-1-ylpentyl]acetamide
CID 67651567
8-[(4-fluorophenyl)sulfonylamino]-4-(3-imidazol-1-ylpropyl)octanoic acid
CID 19874702

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-imidazol-1-ylhexan-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-imidazol-1-ylhexan-2-yl]phenoxy]acetic acid (CID 139688587) is 2-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-imidazol-1-ylhexan-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-imidazol-1-ylhexan-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-imidazol-1-ylhexan-2-yl]phenoxy]acetic acid is O=C(O)COc1ccc(C(CCCCn2ccnc2)CNS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-imidazol-1-ylhexan-2-yl]phenoxy]acetic acid?
The InChIKey is MHPFQWLPJVOCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O5S/c24-20-6-10-22(11-7-20)33(30,31)26-15-19(3-1-2-13-27-14-12-25-17-27)18-4-8-21(9-5-18)32-16-23(28)29/h4-12,14,17,19,26H,1-3,13,15-16H2,(H,28,29).
What are the key properties of 2-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-imidazol-1-ylhexan-2-yl]phenoxy]acetic acid?
2-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-imidazol-1-ylhexan-2-yl]phenoxy]acetic acid has a molecular weight of 492.00 g/mol, XLogP of 3.93, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-imidazol-1-ylhexan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 139688587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).