2-[2-[3-[[cyclopropyl(phenyl)methyl]sulfonylamino]propylsulfanyl]benzimidazol-1-yl]acetic acid

C22H25N3O4S2 — CID 69464939

IUPAC2-[2-[3-[[cyclopropyl(phenyl)methyl]sulfonylamino]propylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(SCCCNS(=O)(=O)C(c2ccccc2)C2CC2)nc2ccccc21
InChIInChI=1S/C22H25N3O4S2/c26-20(27)15-25-19-10-5-4-9-18(19)24-22(25)30-14-6-13-23-31(28,29)21(17-11-12-17)16-7-2-1-3-8-16/h1-5,7-10,17,21,23H,6,11-15H2,(H,26,27)
InChIKeyQSHAKYVXZBALGV-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.67
Rot. Bonds11

About 2-[2-[3-[[cyclopropyl(phenyl)methyl]sulfonylamino]propylsulfanyl]benzimidazol-1-yl]acetic acid

2-[2-[3-[[cyclopropyl(phenyl)methyl]sulfonylamino]propylsulfanyl]benzimidazol-1-yl]acetic acid (PubChem CID 69464939) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[2-[3-[[cyclopropyl(phenyl)methyl]sulfonylamino]propylsulfanyl]benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[[cyclopropyl(phenyl)methyl]sulfonylamino]propylsulfanyl]benzimidazol-1-yl]acetic acid
PubChem CID69464939
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name2-[2-[3-[[cyclopropyl(phenyl)methyl]sulfonylamino]propylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(SCCCNS(=O)(=O)C(c2ccccc2)C2CC2)nc2ccccc21
InChIInChI=1S/C22H25N3O4S2/c26-20(27)15-25-19-10-5-4-9-18(19)24-22(25)30-14-6-13-23-31(28,29)21(17-11-12-17)16-7-2-1-3-8-16/h1-5,7-10,17,21,23H,6,11-15H2,(H,26,27)
InChIKeyQSHAKYVXZBALGV-UHFFFAOYSA-N
XLogP3.67
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.67
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

2-[2-[3-(3,3-diphenylpropanoylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 11583693
2-[2-[3-(benzylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69315494
2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772433
2-(2-propylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772432
2-[2-[3-[(2-cyclopropyl-2-phenylacetyl)amino]propylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid
CID 69315670
2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanylbenzimidazol-1-yl]acetic acid
CID 69319311
2-[2-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69319278
2-[2-[3-[butoxycarbonyl(cyclohexyl)amino]propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 11676713
2-[1-(dicyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 61482773
2-[2-[3-(N-(2-cyclohexyl-2-phenylacetyl)-2-ethoxycarbonylanilino)propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69315273
2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetic acid;hydrochloride
CID 69316959
2-[1-[2-(methylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 43310650

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[cyclopropyl(phenyl)methyl]sulfonylamino]propylsulfanyl]benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[3-[[cyclopropyl(phenyl)methyl]sulfonylamino]propylsulfanyl]benzimidazol-1-yl]acetic acid (CID 69464939) is 2-[2-[3-[[cyclopropyl(phenyl)methyl]sulfonylamino]propylsulfanyl]benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-[[cyclopropyl(phenyl)methyl]sulfonylamino]propylsulfanyl]benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[3-[[cyclopropyl(phenyl)methyl]sulfonylamino]propylsulfanyl]benzimidazol-1-yl]acetic acid is O=C(O)Cn1c(SCCCNS(=O)(=O)C(c2ccccc2)C2CC2)nc2ccccc21.
What is the InChIKey of 2-[2-[3-[[cyclopropyl(phenyl)methyl]sulfonylamino]propylsulfanyl]benzimidazol-1-yl]acetic acid?
The InChIKey is QSHAKYVXZBALGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c26-20(27)15-25-19-10-5-4-9-18(19)24-22(25)30-14-6-13-23-31(28,29)21(17-11-12-17)16-7-2-1-3-8-16/h1-5,7-10,17,21,23H,6,11-15H2,(H,26,27).
What are the key properties of 2-[2-[3-[[cyclopropyl(phenyl)methyl]sulfonylamino]propylsulfanyl]benzimidazol-1-yl]acetic acid?
2-[2-[3-[[cyclopropyl(phenyl)methyl]sulfonylamino]propylsulfanyl]benzimidazol-1-yl]acetic acid has a molecular weight of 459.59 g/mol, XLogP of 3.67, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[[cyclopropyl(phenyl)methyl]sulfonylamino]propylsulfanyl]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 69464939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).