4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide

C17H21NO4S2 — CID 5185775

IUPAC4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C17H21NO4S2/c1-17(2,3)13-5-9-16(10-6-13)24(21,22)18-14-7-11-15(12-8-14)23(4,19)20/h5-12,18H,1-4H3
InChIKeyQYISWKKYVZOHHR-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.19
Rot. Bonds4

About 4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide

4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide (PubChem CID 5185775) has the molecular formula C17H21NO4S2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
PubChem CID5185775
Molecular FormulaC17H21NO4S2
Molecular Weight367.49 g/mol
Exact Mass367.09
IUPAC Name4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C17H21NO4S2/c1-17(2,3)13-5-9-16(10-6-13)24(21,22)18-14-7-11-15(12-8-14)23(4,19)20/h5-12,18H,1-4H3
InChIKeyQYISWKKYVZOHHR-UHFFFAOYSA-N
XLogP3.19
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-[4-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 2486227
1-tert-butyl-4-methylsulfonylbenzene;ethane
CID 144874881
4-tert-butyl-N-[4-(prop-2-enylamino)phenyl]benzenesulfonamide
CID 112980197
N-(4-tert-butylphenyl)-2-methylsulfonylbenzenesulfonamide
CID 55532477
N-(4-methylsulfonylphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 26950039
4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 25036783
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide
CID 19684568
4-tert-butyl-N-[4-[3-(dimethylamino)propylamino]phenyl]benzenesulfonamide
CID 112981608
4-bromo-N-(4-tert-butylphenyl)-3-methylbenzenesulfonamide
CID 7938742
2-[4-[(4-tert-butylphenyl)sulfonylamino]phenoxy]acetate
CID 6978471
1-(1,1-difluoroethyl)-4-methylsulfonylbenzene
CID 116841572
1-tert-butyl-4-(4-methylsulfonylphenoxy)benzene
CID 153290833

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide (CID 5185775) is 4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide?
The InChIKey is QYISWKKYVZOHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S2/c1-17(2,3)13-5-9-16(10-6-13)24(21,22)18-14-7-11-15(12-8-14)23(4,19)20/h5-12,18H,1-4H3.
What are the key properties of 4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide?
4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide has a molecular weight of 367.49 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide is sourced from PubChem (CID 5185775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).