N-[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide

C19H22FN3O4S — CID 167940623

IUPACN-[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)NCC(CO)Cc3ccccc3F)ccc21
InChIInChI=1S/C19H22FN3O4S/c1-22-17-8-7-15(10-18(17)23(2)19(22)25)28(26,27)21-11-13(12-24)9-14-5-3-4-6-16(14)20/h3-8,10,13,21,24H,9,11-12H2,1-2H3
InChIKeyRUWCXCQVWYTCKM-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.15
Rot. Bonds7

About N-[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide

N-[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide (PubChem CID 167940623) has the molecular formula C19H22FN3O4S and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
PubChem CID167940623
Molecular FormulaC19H22FN3O4S
Molecular Weight407.47 g/mol
Exact Mass407.13
IUPAC NameN-[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)NCC(CO)Cc3ccccc3F)ccc21
InChIInChI=1S/C19H22FN3O4S/c1-22-17-8-7-15(10-18(17)23(2)19(22)25)28(26,27)21-11-13(12-24)9-14-5-3-4-6-16(14)20/h3-8,10,13,21,24H,9,11-12H2,1-2H3
InChIKeyRUWCXCQVWYTCKM-UHFFFAOYSA-N
XLogP1.15
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-fluorophenyl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 39886481
1,3-dimethyl-2-oxo-N-propylbenzimidazole-5-sulfonamide
CID 3158003
N-[(2-fluorophenyl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 110760792
N-[(2-imidazol-1-ylphenyl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 46970043
N-butyl-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 49453627
(2R)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-N-ethylpropanamide
CID 94380917
N-(2-ethylhexyl)-1,4-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
CID 20858663
N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-fluorobenzenesulfonamide
CID 110785413
1,3-dimethyl-2-oxo-N-piperidin-4-ylbenzimidazole-5-sulfonamide
CID 119960641
N-(1-amino-2-methylpropan-2-yl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 119975623
methyl (2R)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-phenylacetate
CID 27242314
methyl (2S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-phenylacetate
CID 27242310

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The IUPAC name of N-[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide (CID 167940623) is N-[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The canonical SMILES for N-[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide is Cn1c(=O)n(C)c2cc(S(=O)(=O)NCC(CO)Cc3ccccc3F)ccc21.
What is the InChIKey of N-[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The InChIKey is RUWCXCQVWYTCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4S/c1-22-17-8-7-15(10-18(17)23(2)19(22)25)28(26,27)21-11-13(12-24)9-14-5-3-4-6-16(14)20/h3-8,10,13,21,24H,9,11-12H2,1-2H3.
What are the key properties of N-[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
N-[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide has a molecular weight of 407.47 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide is sourced from PubChem (CID 167940623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).