2-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-1-propylbenzimidazole-5-sulfonamide

C20H22FN5O4S — CID 46529218

IUPAC2-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(CCC(=O)NNC(=O)c2ccc(F)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H22FN5O4S/c1-2-11-26-17-8-7-15(31(22,29)30)12-16(17)23-18(26)9-10-19(27)24-25-20(28)13-3-5-14(21)6-4-13/h3-8,12H,2,9-11H2,1H3,(H,24,27)(H,25,28)(H2,22,29,30)
InChIKeyLQRBBIAPNYOWBL-UHFFFAOYSA-N
MW447.49 g/mol
LogP1.63
Rot. Bonds7

About 2-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-1-propylbenzimidazole-5-sulfonamide

2-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-1-propylbenzimidazole-5-sulfonamide (PubChem CID 46529218) has the molecular formula C20H22FN5O4S and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-1-propylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-1-propylbenzimidazole-5-sulfonamide
PubChem CID46529218
Molecular FormulaC20H22FN5O4S
Molecular Weight447.49 g/mol
Exact Mass447.14
IUPAC Name2-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(CCC(=O)NNC(=O)c2ccc(F)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H22FN5O4S/c1-2-11-26-17-8-7-15(31(22,29)30)12-16(17)23-18(26)9-10-19(27)24-25-20(28)13-3-5-14(21)6-4-13/h3-8,12H,2,9-11H2,1H3,(H,24,27)(H,25,28)(H2,22,29,30)
InChIKeyLQRBBIAPNYOWBL-UHFFFAOYSA-N
XLogP1.63
TPSA136.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylpropyl)-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
CID 24537181
N-[(4-methylphenyl)methyl]-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
CID 24536739
3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 26880672
N-naphthalen-2-yl-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
CID 24536273
N-[(2R)-6-methylheptan-2-yl]-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
CID 32648596
N-(1-phenylethyl)-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
CID 24539843
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-(4-fluorophenyl)propanoate
CID 18225646
N-[1-(4-methoxyphenyl)propyl]-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
CID 24547672
3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide
CID 52719532
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
CID 24536339
N-[3-(2,4-dimethylphenyl)propyl]-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
CID 24550068
3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 24545524

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-1-propylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-1-propylbenzimidazole-5-sulfonamide (CID 46529218) is 2-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-1-propylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-1-propylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-1-propylbenzimidazole-5-sulfonamide is CCCn1c(CCC(=O)NNC(=O)c2ccc(F)cc2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-1-propylbenzimidazole-5-sulfonamide?
The InChIKey is LQRBBIAPNYOWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O4S/c1-2-11-26-17-8-7-15(31(22,29)30)12-16(17)23-18(26)9-10-19(27)24-25-20(28)13-3-5-14(21)6-4-13/h3-8,12H,2,9-11H2,1H3,(H,24,27)(H,25,28)(H2,22,29,30).
What are the key properties of 2-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-1-propylbenzimidazole-5-sulfonamide?
2-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-1-propylbenzimidazole-5-sulfonamide has a molecular weight of 447.49 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-1-propylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 46529218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).