N-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide

C19H22N4O4S — CID 146091707

IUPACN-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
SMILESO=c1[nH]c2ccc(S(=O)(=O)NCC3(O)CCN(Cc4ccccc4)C3)cc2[nH]1
InChIInChI=1S/C19H22N4O4S/c24-18-21-16-7-6-15(10-17(16)22-18)28(26,27)20-12-19(25)8-9-23(13-19)11-14-4-2-1-3-5-14/h1-7,10,20,25H,8-9,11-13H2,(H2,21,22,24)
InChIKeyMSRQULLEOWIDLJ-UHFFFAOYSA-N
MW402.48 g/mol
LogP0.77
Rot. Bonds6

About N-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide

N-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide (PubChem CID 146091707) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is N-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
PubChem CID146091707
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC NameN-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
SMILESO=c1[nH]c2ccc(S(=O)(=O)NCC3(O)CCN(Cc4ccccc4)C3)cc2[nH]1
InChIInChI=1S/C19H22N4O4S/c24-18-21-16-7-6-15(10-17(16)22-18)28(26,27)20-12-19(25)8-9-23(13-19)11-14-4-2-1-3-5-14/h1-7,10,20,25H,8-9,11-13H2,(H2,21,22,24)
InChIKeyMSRQULLEOWIDLJ-UHFFFAOYSA-N
XLogP0.77
TPSA118.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide?
The IUPAC name of N-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide (CID 146091707) is N-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide.
What is the SMILES notation for N-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide?
The canonical SMILES for N-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide is O=c1[nH]c2ccc(S(=O)(=O)NCC3(O)CCN(Cc4ccccc4)C3)cc2[nH]1.
What is the InChIKey of N-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide?
The InChIKey is MSRQULLEOWIDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c24-18-21-16-7-6-15(10-17(16)22-18)28(26,27)20-12-19(25)8-9-23(13-19)11-14-4-2-1-3-5-14/h1-7,10,20,25H,8-9,11-13H2,(H2,21,22,24).
What are the key properties of N-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide?
N-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide has a molecular weight of 402.48 g/mol, XLogP of 0.77, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 146091707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).