N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-N-(6-methoxy-3-pyridinyl)benzenesulfonamide

C27H34N2O4S — CID 10277639

IUPACN-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-N-(6-methoxy-3-pyridinyl)benzenesulfonamide
SMILESCOc1ccc(N(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C27H34N2O4S/c1-26(2,3)22-15-19(16-23(25(22)30)27(4,5)6)18-29(20-13-14-24(33-7)28-17-20)34(31,32)21-11-9-8-10-12-21/h8-17,30H,18H2,1-7H3
InChIKeySXJKMKAZFGJBRI-UHFFFAOYSA-N
MW482.65 g/mol
LogP5.79
Rot. Bonds6

About N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-N-(6-methoxy-3-pyridinyl)benzenesulfonamide

N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-N-(6-methoxy-3-pyridinyl)benzenesulfonamide (PubChem CID 10277639) has the molecular formula C27H34N2O4S and a molecular weight of 482.65 g/mol. Its IUPAC name is N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-N-(6-methoxy-3-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-N-(6-methoxy-3-pyridinyl)benzenesulfonamide
PubChem CID10277639
Molecular FormulaC27H34N2O4S
Molecular Weight482.65 g/mol
Exact Mass482.22
IUPAC NameN-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-N-(6-methoxy-3-pyridinyl)benzenesulfonamide
SMILESCOc1ccc(N(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C27H34N2O4S/c1-26(2,3)22-15-19(16-23(25(22)30)27(4,5)6)18-29(20-13-14-24(33-7)28-17-20)34(31,32)21-11-9-8-10-12-21/h8-17,30H,18H2,1-7H3
InChIKeySXJKMKAZFGJBRI-UHFFFAOYSA-N
XLogP5.79
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-nitroso-N-pyridin-3-ylbenzenesulfonamide
CID 163715259
N-[(3-methoxyphenyl)methyl]-N-phenylbenzenesulfonamide
CID 57388637
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(5-methoxy-3-pyridinyl)benzenesulfonamide
CID 141169123
N-benzyl-N-(3-methoxyphenyl)benzenesulfonamide
CID 24718071
N-ethyl-6-methoxy-N-phenylpyridine-3-sulfonamide
CID 5268434
N-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 24719654
N-(6-amino-3-pyridinyl)-N-[(4-chlorophenyl)methyl]benzenesulfonamide
CID 70828971
tert-butyl 4-[benzenesulfonyl(benzyl)amino]benzoate
CID 68577697
N-[(4-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)benzenesulfonamide
CID 46021895
N-ethyl-2-[(6-(111C)methoxy-3-pyridinyl)-(2-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide
CID 71624633
tert-butyl N-[2-[(6-methoxy-3-pyridinyl)-naphthalen-1-ylsulfonylamino]ethyl]-N-(2-phenylmethoxyethyl)carbamate
CID 90803836
N-(benzenesulfonyl)-N-[(3-tert-butyl-2-methoxyphenyl)methyl]benzenesulfonamide
CID 134840619

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-N-(6-methoxy-3-pyridinyl)benzenesulfonamide?
The IUPAC name of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-N-(6-methoxy-3-pyridinyl)benzenesulfonamide (CID 10277639) is N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-N-(6-methoxy-3-pyridinyl)benzenesulfonamide.
What is the SMILES notation for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-N-(6-methoxy-3-pyridinyl)benzenesulfonamide?
The canonical SMILES for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-N-(6-methoxy-3-pyridinyl)benzenesulfonamide is COc1ccc(N(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S(=O)(=O)c2ccccc2)cn1.
What is the InChIKey of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-N-(6-methoxy-3-pyridinyl)benzenesulfonamide?
The InChIKey is SXJKMKAZFGJBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4S/c1-26(2,3)22-15-19(16-23(25(22)30)27(4,5)6)18-29(20-13-14-24(33-7)28-17-20)34(31,32)21-11-9-8-10-12-21/h8-17,30H,18H2,1-7H3.
What are the key properties of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-N-(6-methoxy-3-pyridinyl)benzenesulfonamide?
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-N-(6-methoxy-3-pyridinyl)benzenesulfonamide has a molecular weight of 482.65 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-N-(6-methoxy-3-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 10277639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).