N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide

C30H38ClF2NO5SSi — CID 68572431

About N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide

N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 68572431) has the molecular formula C30H38ClF2NO5SSi and a molecular weight of 626.24 g/mol. Its IUPAC name is N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
• PubChem CID: 68572431
• Molecular Formula: C30H38ClF2NO5SSi
• Molecular Weight: 626.24 g/mol
• Exact Mass: 625.19
• IUPAC Name: N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)N(CCCO[Si](C)(C)C(C)(C)C)c2ccc(Cl)cc2Cc2c(F)cccc2F)cc1OC
• InChI: InChI=1S/C30H38ClF2NO5SSi/c1-30(2,3)41(6,7)39-17-9-16-34(40(35,36)23-13-15-28(37-4)29(20-23)38-5)27-14-12-22(31)18-21(27)19-24-25(32)10-8-11-26(24)33/h8,10-15,18,20H,9,16-17,19H2,1-7H3
• InChIKey: XEHOHHGDMPLDKR-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.24
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide?

The IUPAC name of N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide (CID 68572431) is N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide.

What is the SMILES notation for N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide?

The canonical SMILES for N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(CCCO[Si](C)(C)C(C)(C)C)c2ccc(Cl)cc2Cc2c(F)cccc2F)cc1OC.

What is the InChIKey of N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide?

The InChIKey is XEHOHHGDMPLDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClF2NO5SSi/c1-30(2,3)41(6,7)39-17-9-16-34(40(35,36)23-13-15-28(37-4)29(20-23)38-5)27-14-12-22(31)18-21(27)19-24-25(32)10-8-11-26(24)33/h8,10-15,18,20H,9,16-17,19H2,1-7H3.

What are the key properties of N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide?

N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 626.24 g/mol, XLogP of 7.83, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 68572431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).