N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-nitroso-N-pyridin-3-ylbenzenesulfonamide

C26H31N3O4S — CID 163715259

IUPACN-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-nitroso-N-pyridin-3-ylbenzenesulfonamide
SMILESCC(C)(C)c1cc(CN(c2cccnc2)S(=O)(=O)c2ccc(N=O)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H31N3O4S/c1-25(2,3)22-14-18(15-23(24(22)30)26(4,5)6)17-29(20-8-7-13-27-16-20)34(32,33)21-11-9-19(28-31)10-12-21/h7-16,30H,17H2,1-6H3
InChIKeyKMTZFDOTPHJEGC-UHFFFAOYSA-N
MW481.62 g/mol
LogP6.18
Rot. Bonds6

About N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-nitroso-N-pyridin-3-ylbenzenesulfonamide

N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-nitroso-N-pyridin-3-ylbenzenesulfonamide (PubChem CID 163715259) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-nitroso-N-pyridin-3-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-nitroso-N-pyridin-3-ylbenzenesulfonamide
PubChem CID163715259
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC NameN-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-nitroso-N-pyridin-3-ylbenzenesulfonamide
SMILESCC(C)(C)c1cc(CN(c2cccnc2)S(=O)(=O)c2ccc(N=O)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H31N3O4S/c1-25(2,3)22-14-18(15-23(24(22)30)26(4,5)6)17-29(20-8-7-13-27-16-20)34(32,33)21-11-9-19(28-31)10-12-21/h7-16,30H,17H2,1-6H3
InChIKeyKMTZFDOTPHJEGC-UHFFFAOYSA-N
XLogP6.18
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-N-(6-methoxy-3-pyridinyl)benzenesulfonamide
CID 10277639
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-pyridin-3-ylbenzenesulfonamide
CID 141169120
4-tert-butyl-N-methyl-N-pyridin-3-ylbenzenesulfonamide
CID 110752641
N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360446
4-acetyl-N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360477
N-(3,4-dimethylphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360936
4-methoxy-N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360449
N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-N-pyridin-3-ylnaphthalene-2-sulfonamide
CID 142704800
4,6-ditert-butyl-3-(pyridin-3-ylmethyliminomethyl)benzene-1,2-diol
CID 170984159
2,6-ditert-butyl-4-(nitrosomethyl)phenol
CID 54100018
3-[2,2-dimethylpropyl(pyridin-3-yl)sulfamoyl]benzamide
CID 56806271
N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 52634275

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-nitroso-N-pyridin-3-ylbenzenesulfonamide?
The IUPAC name of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-nitroso-N-pyridin-3-ylbenzenesulfonamide (CID 163715259) is N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-nitroso-N-pyridin-3-ylbenzenesulfonamide.
What is the SMILES notation for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-nitroso-N-pyridin-3-ylbenzenesulfonamide?
The canonical SMILES for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-nitroso-N-pyridin-3-ylbenzenesulfonamide is CC(C)(C)c1cc(CN(c2cccnc2)S(=O)(=O)c2ccc(N=O)cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-nitroso-N-pyridin-3-ylbenzenesulfonamide?
The InChIKey is KMTZFDOTPHJEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-25(2,3)22-14-18(15-23(24(22)30)26(4,5)6)17-29(20-8-7-13-27-16-20)34(32,33)21-11-9-19(28-31)10-12-21/h7-16,30H,17H2,1-6H3.
What are the key properties of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-nitroso-N-pyridin-3-ylbenzenesulfonamide?
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-nitroso-N-pyridin-3-ylbenzenesulfonamide has a molecular weight of 481.62 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-nitroso-N-pyridin-3-ylbenzenesulfonamide is sourced from PubChem (CID 163715259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).