N-(5-chlorothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylbenzimidazole-5-carboxamide

C21H14Cl2F3N3O3S2 — CID 22508847

IUPACN-(5-chlorothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylbenzimidazole-5-carboxamide
SMILESCc1nc2ccc(C(=O)NS(=O)(=O)c3ccc(Cl)s3)cc2n1Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C21H14Cl2F3N3O3S2/c1-11-27-16-5-3-12(20(30)28-34(31,32)19-7-6-18(23)33-19)8-17(16)29(11)10-13-2-4-14(9-15(13)22)21(24,25)26/h2-9H,10H2,1H3,(H,28,30)
InChIKeyFPYWVSVYZDIDMA-UHFFFAOYSA-N
MW548.40 g/mol
LogP5.90
Rot. Bonds5

About N-(5-chlorothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylbenzimidazole-5-carboxamide

N-(5-chlorothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylbenzimidazole-5-carboxamide (PubChem CID 22508847) has the molecular formula C21H14Cl2F3N3O3S2 and a molecular weight of 548.40 g/mol. Its IUPAC name is N-(5-chlorothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(5-chlorothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylbenzimidazole-5-carboxamide
PubChem CID22508847
Molecular FormulaC21H14Cl2F3N3O3S2
Molecular Weight548.40 g/mol
Exact Mass546.98
IUPAC NameN-(5-chlorothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylbenzimidazole-5-carboxamide
SMILESCc1nc2ccc(C(=O)NS(=O)(=O)c3ccc(Cl)s3)cc2n1Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C21H14Cl2F3N3O3S2/c1-11-27-16-5-3-12(20(30)28-34(31,32)19-7-6-18(23)33-19)8-17(16)29(11)10-13-2-4-14(9-15(13)22)21(24,25)26/h2-9H,10H2,1H3,(H,28,30)
InChIKeyFPYWVSVYZDIDMA-UHFFFAOYSA-N
XLogP5.90
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.40
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-chlorothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-(5-chlorothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylbenzimidazole-5-carboxamide (CID 22508847) is N-(5-chlorothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(5-chlorothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(5-chlorothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylbenzimidazole-5-carboxamide is Cc1nc2ccc(C(=O)NS(=O)(=O)c3ccc(Cl)s3)cc2n1Cc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-(5-chlorothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylbenzimidazole-5-carboxamide?
The InChIKey is FPYWVSVYZDIDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F3N3O3S2/c1-11-27-16-5-3-12(20(30)28-34(31,32)19-7-6-18(23)33-19)8-17(16)29(11)10-13-2-4-14(9-15(13)22)21(24,25)26/h2-9H,10H2,1H3,(H,28,30).
What are the key properties of N-(5-chlorothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylbenzimidazole-5-carboxamide?
N-(5-chlorothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylbenzimidazole-5-carboxamide has a molecular weight of 548.40 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chlorothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 22508847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).