N-butyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide

C21H23N5O3S2 — CID 2108766

IUPACN-butyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide
SMILESCCCCNS(=O)(=O)c1ccc2nc(SCc3cc(=O)n4cc(C)ccc4n3)[nH]c2c1
InChIInChI=1S/C21H23N5O3S2/c1-3-4-9-22-31(28,29)16-6-7-17-18(11-16)25-21(24-17)30-13-15-10-20(27)26-12-14(2)5-8-19(26)23-15/h5-8,10-12,22H,3-4,9,13H2,1-2H3,(H,24,25)
InChIKeyQPRBJAKJNRYYIG-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.25
Rot. Bonds8

About N-butyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide

N-butyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide (PubChem CID 2108766) has the molecular formula C21H23N5O3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-butyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-butyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide
PubChem CID2108766
Molecular FormulaC21H23N5O3S2
Molecular Weight457.58 g/mol
Exact Mass457.12
IUPAC NameN-butyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide
SMILESCCCCNS(=O)(=O)c1ccc2nc(SCc3cc(=O)n4cc(C)ccc4n3)[nH]c2c1
InChIInChI=1S/C21H23N5O3S2/c1-3-4-9-22-31(28,29)16-6-7-17-18(11-16)25-21(24-17)30-13-15-10-20(27)26-12-14(2)5-8-19(26)23-15/h5-8,10-12,22H,3-4,9,13H2,1-2H3,(H,24,25)
InChIKeyQPRBJAKJNRYYIG-UHFFFAOYSA-N
XLogP3.25
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide
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CID 2388067
N-butyl-2-methylsulfonyl-3H-benzimidazole-5-sulfonamide
CID 123698941
N-butyl-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 122174787
2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 16611538
N-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3H-benzimidazole-5-sulfonamide
CID 2461509
2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2086630
2-(2-aminoethylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 43249315
2-heptadecylsulfanyl-3H-benzimidazole-5-sulfonic acid
CID 11374789
N-[3-(dimethylamino)propyl]-2-methyl-3H-benzimidazole-5-sulfonamide
CID 110760105
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-[(4-sulfamoylphenyl)methyl]azanium
CID 8933332
2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide?
The IUPAC name of N-butyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide (CID 2108766) is N-butyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for N-butyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for N-butyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide is CCCCNS(=O)(=O)c1ccc2nc(SCc3cc(=O)n4cc(C)ccc4n3)[nH]c2c1.
What is the InChIKey of N-butyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide?
The InChIKey is QPRBJAKJNRYYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S2/c1-3-4-9-22-31(28,29)16-6-7-17-18(11-16)25-21(24-17)30-13-15-10-20(27)26-12-14(2)5-8-19(26)23-15/h5-8,10-12,22H,3-4,9,13H2,1-2H3,(H,24,25).
What are the key properties of N-butyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide?
N-butyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide has a molecular weight of 457.58 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 2108766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).