N-(4-hydroxyphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide

C21H29NO3S — CID 1099250

IUPACN-(4-hydroxyphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccc(O)cc2)c(C(C)C)c1
InChIInChI=1S/C21H29NO3S/c1-13(2)16-11-19(14(3)4)21(20(12-16)15(5)6)26(24,25)22-17-7-9-18(23)10-8-17/h7-15,22-23H,1-6H3
InChIKeyIJRHKRWODRIFAM-UHFFFAOYSA-N
MW375.53 g/mol
LogP5.56
Rot. Bonds6

About N-(4-hydroxyphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide

N-(4-hydroxyphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide (PubChem CID 1099250) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
PubChem CID1099250
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC NameN-(4-hydroxyphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccc(O)cc2)c(C(C)C)c1
InChIInChI=1S/C21H29NO3S/c1-13(2)16-11-19(14(3)4)21(20(12-16)15(5)6)26(24,25)22-17-7-9-18(23)10-8-17/h7-15,22-23H,1-6H3
InChIKeyIJRHKRWODRIFAM-UHFFFAOYSA-N
XLogP5.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.53
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The IUPAC name of N-(4-hydroxyphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide (CID 1099250) is N-(4-hydroxyphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The canonical SMILES for N-(4-hydroxyphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide is CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccc(O)cc2)c(C(C)C)c1.
What is the InChIKey of N-(4-hydroxyphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The InChIKey is IJRHKRWODRIFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-13(2)16-11-19(14(3)4)21(20(12-16)15(5)6)26(24,25)22-17-7-9-18(23)10-8-17/h7-15,22-23H,1-6H3.
What are the key properties of N-(4-hydroxyphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide?
N-(4-hydroxyphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide has a molecular weight of 375.53 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 1099250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).