N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,2-dimethyl-1λ3-ioda-2,5-diazacyclohexa-3,6-diene-5-sulfonamide

C23H32F2IN5O2S — CID 162582514

About N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,2-dimethyl-1λ3-ioda-2,5-diazacyclohexa-3,6-diene-5-sulfonamide

N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,2-dimethyl-1λ3-ioda-2,5-diazacyclohexa-3,6-diene-5-sulfonamide (PubChem CID 162582514) has the molecular formula C23H32F2IN5O2S and a molecular weight of 607.51 g/mol. Its IUPAC name is N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,2-dimethyl-1λ3-ioda-2,5-diazacyclohexa-3,6-diene-5-sulfonamide.

Molecular Properties

• Compound Name: N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,2-dimethyl-1λ3-ioda-2,5-diazacyclohexa-3,6-diene-5-sulfonamide
• PubChem CID: 162582514
• Molecular Formula: C23H32F2IN5O2S
• Molecular Weight: 607.51 g/mol
• Exact Mass: 607.13
• IUPAC Name: N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,2-dimethyl-1λ3-ioda-2,5-diazacyclohexa-3,6-diene-5-sulfonamide
• SMILES: CN1C=CN(S(=O)(=O)N(C)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCC(F)(F)CC2)C=I1
• InChI: InChI=1S/C23H32F2IN5O2S/c1-22(2,3)21-27-19-14-18(29(5)34(32,33)30-13-12-28(4)26-16-30)6-7-20(19)31(21)15-17-8-10-23(24,25)11-9-17/h6-7,12-14,16-17H,8-11,15H2,1-5H3
• InChIKey: YHCBBGBIDDUFEZ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 61.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.51
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,2-dimethyl-1λ3-ioda-2,5-diazacyclohexa-3,6-diene-5-sulfonamide?

The IUPAC name of N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,2-dimethyl-1λ3-ioda-2,5-diazacyclohexa-3,6-diene-5-sulfonamide (CID 162582514) is N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,2-dimethyl-1λ3-ioda-2,5-diazacyclohexa-3,6-diene-5-sulfonamide.

What is the SMILES notation for N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,2-dimethyl-1λ3-ioda-2,5-diazacyclohexa-3,6-diene-5-sulfonamide?

The canonical SMILES for N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,2-dimethyl-1λ3-ioda-2,5-diazacyclohexa-3,6-diene-5-sulfonamide is CN1C=CN(S(=O)(=O)N(C)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCC(F)(F)CC2)C=I1.

What is the InChIKey of N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,2-dimethyl-1λ3-ioda-2,5-diazacyclohexa-3,6-diene-5-sulfonamide?

The InChIKey is YHCBBGBIDDUFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2IN5O2S/c1-22(2,3)21-27-19-14-18(29(5)34(32,33)30-13-12-28(4)26-16-30)6-7-20(19)31(21)15-17-8-10-23(24,25)11-9-17/h6-7,12-14,16-17H,8-11,15H2,1-5H3.

What are the key properties of N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,2-dimethyl-1λ3-ioda-2,5-diazacyclohexa-3,6-diene-5-sulfonamide?

N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,2-dimethyl-1λ3-ioda-2,5-diazacyclohexa-3,6-diene-5-sulfonamide has a molecular weight of 607.51 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,2-dimethyl-1λ3-ioda-2,5-diazacyclohexa-3,6-diene-5-sulfonamide is sourced from PubChem (CID 162582514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).