N-[5-[2-amino-3-(3-cyanopropyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C23H20F2N6O3S — CID 71131425

IUPACN-[5-[2-amino-3-(3-cyanopropyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2ccc3nc(N)n(CCCC#N)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C23H20F2N6O3S/c1-34-22-19(30-35(32,33)21-7-5-16(24)12-17(21)25)10-15(13-28-22)14-4-6-18-20(11-14)31(23(27)29-18)9-3-2-8-26/h4-7,10-13,30H,2-3,9H2,1H3,(H2,27,29)
InChIKeyLFNVUDGMJOTZMM-UHFFFAOYSA-N
MW498.52 g/mol
LogP4.07
Rot. Bonds8

About N-[5-[2-amino-3-(3-cyanopropyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[2-amino-3-(3-cyanopropyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 71131425) has the molecular formula C23H20F2N6O3S and a molecular weight of 498.52 g/mol. Its IUPAC name is N-[5-[2-amino-3-(3-cyanopropyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-amino-3-(3-cyanopropyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID71131425
Molecular FormulaC23H20F2N6O3S
Molecular Weight498.52 g/mol
Exact Mass498.13
IUPAC NameN-[5-[2-amino-3-(3-cyanopropyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2ccc3nc(N)n(CCCC#N)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C23H20F2N6O3S/c1-34-22-19(30-35(32,33)21-7-5-16(24)12-17(21)25)10-15(13-28-22)14-4-6-18-20(11-14)31(23(27)29-18)9-3-2-8-26/h4-7,10-13,30H,2-3,9H2,1H3,(H2,27,29)
InChIKeyLFNVUDGMJOTZMM-UHFFFAOYSA-N
XLogP4.07
TPSA135.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[2-amino-3-[3-(oxolan-2-ylmethylamino)propyl]benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 71116423
N-[5-[2-amino-3-(4-hydroxycyclohexyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;formic acid
CID 71116362
N-[5-(2-amino-3-cyclopentylbenzimidazol-5-yl)-2-butoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 123539042
N-[5-[4-amino-3-(butylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 123172493
N-[5-[4-amino-3-(3-iodopropylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 89304055
N-[5-[2-amino-3-(3-methylphenyl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 57406339
N-[5-[2-amino-3-(methanesulfonamidomethyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 123519220
N-[5-[2-amino-3-(2-ethylphenyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 66800685
N-[5-[2-amino-3-(benzenesulfonyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 66800571
N-[[2-amino-6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-3-yl]methyl]acetamide
CID 66806999
N-[5-[2-amino-3-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]pyridine-3-sulfonamide
CID 71116169
N-[5-[2-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 57406700

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-3-(3-cyanopropyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[2-amino-3-(3-cyanopropyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 71131425) is N-[5-[2-amino-3-(3-cyanopropyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-amino-3-(3-cyanopropyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-amino-3-(3-cyanopropyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2ccc3nc(N)n(CCCC#N)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-[2-amino-3-(3-cyanopropyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is LFNVUDGMJOTZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O3S/c1-34-22-19(30-35(32,33)21-7-5-16(24)12-17(21)25)10-15(13-28-22)14-4-6-18-20(11-14)31(23(27)29-18)9-3-2-8-26/h4-7,10-13,30H,2-3,9H2,1H3,(H2,27,29).
What are the key properties of N-[5-[2-amino-3-(3-cyanopropyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[2-amino-3-(3-cyanopropyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 498.52 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-amino-3-(3-cyanopropyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 71131425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).