N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide

C19H19F2IN4O3S — CID 25160469

IUPACN-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
SMILESCn1cnc2c(F)c(Nc3ccc(I)cc3F)c(NS(=O)(=O)C3(CCO)CC3)cc21
InChIInChI=1S/C19H19F2IN4O3S/c1-26-10-23-18-15(26)9-14(25-30(28,29)19(4-5-19)6-7-27)17(16(18)21)24-13-3-2-11(22)8-12(13)20/h2-3,8-10,24-25,27H,4-7H2,1H3
InChIKeyHRCLWOLRSFCNMT-UHFFFAOYSA-N
MW548.35 g/mol
LogP3.86
Rot. Bonds7

About N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide

N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide (PubChem CID 25160469) has the molecular formula C19H19F2IN4O3S and a molecular weight of 548.35 g/mol. Its IUPAC name is N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
PubChem CID25160469
Molecular FormulaC19H19F2IN4O3S
Molecular Weight548.35 g/mol
Exact Mass548.02
IUPAC NameN-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
SMILESCn1cnc2c(F)c(Nc3ccc(I)cc3F)c(NS(=O)(=O)C3(CCO)CC3)cc21
InChIInChI=1S/C19H19F2IN4O3S/c1-26-10-23-18-15(26)9-14(25-30(28,29)19(4-5-19)6-7-27)17(16(18)21)24-13-3-2-11(22)8-12(13)20/h2-3,8-10,24-25,27H,4-7H2,1H3
InChIKeyHRCLWOLRSFCNMT-UHFFFAOYSA-N
XLogP3.86
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.35
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[[4-(hydroxymethyl)cyclohexyl]methyl]-3-methylbenzimidazole-5-carboxamide
CID 58781116
7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)propyl]-3-methylbenzimidazole-5-carboxamide
CID 58781136
N-(3,4-dihydroxybutyl)-7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazole-5-carboxamide
CID 58781090
1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]cyclopropane-1-sulfonamide
CID 59386361
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-methoxyphenyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
CID 140618193
5-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-3H-1,3,4-oxadiazol-2-one
CID 58781143
7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carboxylic acid
CID 58781122
7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carbohydrazide
CID 58781096
1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone;(2S)-3-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]ethylsulfonyl]cyclopropyl]propane-1,2-diol
CID 158612714
1-[(2S)-2,3-dihydroxypropyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
CID 46916360
ethane;7-fluoro-6-(2-fluoro-4-methylanilino)-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide
CID 142991585
2-[1-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]sulfamoylamino]cyclopropyl]ethanol
CID 24765441

Frequently Asked Questions

What is the IUPAC name of N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The IUPAC name of N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide (CID 25160469) is N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide.
What is the SMILES notation for N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The canonical SMILES for N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide is Cn1cnc2c(F)c(Nc3ccc(I)cc3F)c(NS(=O)(=O)C3(CCO)CC3)cc21.
What is the InChIKey of N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The InChIKey is HRCLWOLRSFCNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2IN4O3S/c1-26-10-23-18-15(26)9-14(25-30(28,29)19(4-5-19)6-7-27)17(16(18)21)24-13-3-2-11(22)8-12(13)20/h2-3,8-10,24-25,27H,4-7H2,1H3.
What are the key properties of N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide has a molecular weight of 548.35 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide is sourced from PubChem (CID 25160469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).