4-tert-butyl-N-[(4-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide

C27H33NO6S — CID 162671390

IUPAC4-tert-butyl-N-[(4-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(CN(c2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H33NO6S/c1-27(2,3)20-10-14-23(15-11-20)35(29,30)28(18-19-8-12-22(31-4)13-9-19)21-16-24(32-5)26(34-7)25(17-21)33-6/h8-17H,18H2,1-7H3
InChIKeyBFEBJWOGHHTVHA-UHFFFAOYSA-N
MW499.63 g/mol
LogP5.41
Rot. Bonds9

About 4-tert-butyl-N-[(4-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide

4-tert-butyl-N-[(4-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide (PubChem CID 162671390) has the molecular formula C27H33NO6S and a molecular weight of 499.63 g/mol. Its IUPAC name is 4-tert-butyl-N-[(4-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(4-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
PubChem CID162671390
Molecular FormulaC27H33NO6S
Molecular Weight499.63 g/mol
Exact Mass499.20
IUPAC Name4-tert-butyl-N-[(4-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(CN(c2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H33NO6S/c1-27(2,3)20-10-14-23(15-11-20)35(29,30)28(18-19-8-12-22(31-4)13-9-19)21-16-24(32-5)26(34-7)25(17-21)33-6/h8-17H,18H2,1-7H3
InChIKeyBFEBJWOGHHTVHA-UHFFFAOYSA-N
XLogP5.41
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 24719654
4-fluoro-N-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 42841605
N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 35766206
N-(3,4-dimethoxyphenyl)-3-fluoro-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 42841941
N-(3-fluoro-4-methylphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 46014788
4-amino-N-benzyl-N-(4-methoxyphenyl)benzenesulfonamide
CID 100591331
N-[(4-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)benzenesulfonamide
CID 46021895
N-benzyl-N-(3-methoxyphenyl)benzenesulfonamide
CID 24718071
N-(3-bromophenyl)-3-methoxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 46023029
N-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 46022004
N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 42841619
N-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 162650214

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(4-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[(4-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide (CID 162671390) is 4-tert-butyl-N-[(4-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[(4-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[(4-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide is COc1ccc(CN(c2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[(4-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide?
The InChIKey is BFEBJWOGHHTVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO6S/c1-27(2,3)20-10-14-23(15-11-20)35(29,30)28(18-19-8-12-22(31-4)13-9-19)21-16-24(32-5)26(34-7)25(17-21)33-6/h8-17H,18H2,1-7H3.
What are the key properties of 4-tert-butyl-N-[(4-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide?
4-tert-butyl-N-[(4-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide has a molecular weight of 499.63 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(4-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 162671390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).