sodium N-(4-tert-butylphenyl)sulfonyl-3-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide

C26H26ClN3NaO3S+ — CID 18680953

IUPACsodium N-(4-tert-butylphenyl)sulfonyl-3-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
SMILESCc1nc2ccc(C(=O)NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2n1Cc1ccccc1Cl.[Na+]
InChIInChI=1S/C26H26ClN3O3S.Na/c1-17-28-23-14-9-18(15-24(23)30(17)16-19-7-5-6-8-22(19)27)25(31)29-34(32,33)21-12-10-20(11-13-21)26(2,3)4;/h5-15H,16H2,1-4H3,(H,29,31);/q;+1
InChIKeyGTFLCPVRRSJIRZ-UHFFFAOYSA-N
MW519.02 g/mol
LogP2.47
Rot. Bonds5

About sodium N-(4-tert-butylphenyl)sulfonyl-3-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide

sodium N-(4-tert-butylphenyl)sulfonyl-3-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide (PubChem CID 18680953) has the molecular formula C26H26ClN3NaO3S+ and a molecular weight of 519.02 g/mol. Its IUPAC name is sodium N-(4-tert-butylphenyl)sulfonyl-3-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Namesodium N-(4-tert-butylphenyl)sulfonyl-3-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
PubChem CID18680953
Molecular FormulaC26H26ClN3NaO3S+
Molecular Weight519.02 g/mol
Exact Mass518.13
IUPAC Namesodium N-(4-tert-butylphenyl)sulfonyl-3-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
SMILESCc1nc2ccc(C(=O)NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2n1Cc1ccccc1Cl.[Na+]
InChIInChI=1S/C26H26ClN3O3S.Na/c1-17-28-23-14-9-18(15-24(23)30(17)16-19-7-5-6-8-22(19)27)25(31)29-34(32,33)21-12-10-20(11-13-21)26(2,3)4;/h5-15H,16H2,1-4H3,(H,29,31);/q;+1
InChIKeyGTFLCPVRRSJIRZ-UHFFFAOYSA-N
XLogP2.47
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.02
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium N-(4-tert-butylphenyl)sulfonyl-3-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide?
The IUPAC name of sodium N-(4-tert-butylphenyl)sulfonyl-3-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide (CID 18680953) is sodium N-(4-tert-butylphenyl)sulfonyl-3-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for sodium N-(4-tert-butylphenyl)sulfonyl-3-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide?
The canonical SMILES for sodium N-(4-tert-butylphenyl)sulfonyl-3-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide is Cc1nc2ccc(C(=O)NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2n1Cc1ccccc1Cl.[Na+].
What is the InChIKey of sodium N-(4-tert-butylphenyl)sulfonyl-3-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide?
The InChIKey is GTFLCPVRRSJIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3S.Na/c1-17-28-23-14-9-18(15-24(23)30(17)16-19-7-5-6-8-22(19)27)25(31)29-34(32,33)21-12-10-20(11-13-21)26(2,3)4;/h5-15H,16H2,1-4H3,(H,29,31);/q;+1.
What are the key properties of sodium N-(4-tert-butylphenyl)sulfonyl-3-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide?
sodium N-(4-tert-butylphenyl)sulfonyl-3-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide has a molecular weight of 519.02 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(4-tert-butylphenyl)sulfonyl-3-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 18680953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).