2-[5-[(4-fluorophenyl)sulfinyl-prop-2-enylamino]-2-propylbenzimidazol-1-yl]acetic acid

C21H22FN3O3S — CID 143206000

IUPAC2-[5-[(4-fluorophenyl)sulfinyl-prop-2-enylamino]-2-propylbenzimidazol-1-yl]acetic acid
SMILESC=CCN(c1ccc2c(c1)nc(CCC)n2CC(=O)O)S(=O)c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O3S/c1-3-5-20-23-18-13-16(8-11-19(18)24(20)14-21(26)27)25(12-4-2)29(28)17-9-6-15(22)7-10-17/h4,6-11,13H,2-3,5,12,14H2,1H3,(H,26,27)
InChIKeyCZUISQAYHCSROG-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.93
Rot. Bonds9

About 2-[5-[(4-fluorophenyl)sulfinyl-prop-2-enylamino]-2-propylbenzimidazol-1-yl]acetic acid

2-[5-[(4-fluorophenyl)sulfinyl-prop-2-enylamino]-2-propylbenzimidazol-1-yl]acetic acid (PubChem CID 143206000) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[5-[(4-fluorophenyl)sulfinyl-prop-2-enylamino]-2-propylbenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(4-fluorophenyl)sulfinyl-prop-2-enylamino]-2-propylbenzimidazol-1-yl]acetic acid
PubChem CID143206000
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name2-[5-[(4-fluorophenyl)sulfinyl-prop-2-enylamino]-2-propylbenzimidazol-1-yl]acetic acid
SMILESC=CCN(c1ccc2c(c1)nc(CCC)n2CC(=O)O)S(=O)c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O3S/c1-3-5-20-23-18-13-16(8-11-19(18)24(20)14-21(26)27)25(12-4-2)29(28)17-9-6-15(22)7-10-17/h4,6-11,13H,2-3,5,12,14H2,1H3,(H,26,27)
InChIKeyCZUISQAYHCSROG-UHFFFAOYSA-N
XLogP3.93
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Benzenesulfonyl-piperidin-4-yl)-5-fluoro-2-methyl-1H-benzoimidazole
CID 646820
N-[1-methyl-2-(1-pyrrolidinylmethyl)-1H-benzimidazol-5-yl]benzenesulfonamide
CID 1250592
N-{1-methyl-2-[2-(pyrrolidin-1-yl)ethyl]-1H-benzimidazol-5-yl}benzenesulfonamide
CID 4905543
N-(1,2-dimethylbenzimidazol-5-yl)benzenesulfonamide
CID 939877
N-[2-[5-(benzenesulfonamido)-1-methylbenzimidazol-2-yl]ethyl]acetamide
CID 1253267
4-fluoro-N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]benzenesulfonamide
CID 935019
4-fluoro-N-{1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1H-benzimidazol-5-yl}benzenesulfonamide
CID 666303
N-{1-methyl-2-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-5-yl}benzenesulfonamide
CID 666480
4-fluoro-N-[1-methyl-2-(2-piperidin-1-ylethyl)benzimidazol-5-yl]benzenesulfonamide
CID 666616
4-fluoro-N-[2-(2-methyl-1H-benzimidazol-1-yl)ethyl]benzene-1-sulfonamide
CID 1447983
4-fluoro-N-[1-methyl-2-(piperidin-1-ylmethyl)benzimidazol-5-yl]benzenesulfonamide
CID 1509019
4-fluoro-N-{1-methyl-2-[2-(pyrrolidin-1-yl)ethyl]-1H-benzimidazol-5-yl}benzenesulfonamide
CID 4910302

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-fluorophenyl)sulfinyl-prop-2-enylamino]-2-propylbenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[(4-fluorophenyl)sulfinyl-prop-2-enylamino]-2-propylbenzimidazol-1-yl]acetic acid (CID 143206000) is 2-[5-[(4-fluorophenyl)sulfinyl-prop-2-enylamino]-2-propylbenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(4-fluorophenyl)sulfinyl-prop-2-enylamino]-2-propylbenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(4-fluorophenyl)sulfinyl-prop-2-enylamino]-2-propylbenzimidazol-1-yl]acetic acid is C=CCN(c1ccc2c(c1)nc(CCC)n2CC(=O)O)S(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[5-[(4-fluorophenyl)sulfinyl-prop-2-enylamino]-2-propylbenzimidazol-1-yl]acetic acid?
The InChIKey is CZUISQAYHCSROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-3-5-20-23-18-13-16(8-11-19(18)24(20)14-21(26)27)25(12-4-2)29(28)17-9-6-15(22)7-10-17/h4,6-11,13H,2-3,5,12,14H2,1H3,(H,26,27).
What are the key properties of 2-[5-[(4-fluorophenyl)sulfinyl-prop-2-enylamino]-2-propylbenzimidazol-1-yl]acetic acid?
2-[5-[(4-fluorophenyl)sulfinyl-prop-2-enylamino]-2-propylbenzimidazol-1-yl]acetic acid has a molecular weight of 415.49 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-fluorophenyl)sulfinyl-prop-2-enylamino]-2-propylbenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 143206000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).