N-(4-tert-butylphenyl)-2-methylsulfonylbenzenesulfonamide

C17H21NO4S2 — CID 55532477

IUPACN-(4-tert-butylphenyl)-2-methylsulfonylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(NS(=O)(=O)c2ccccc2S(C)(=O)=O)cc1
InChIInChI=1S/C17H21NO4S2/c1-17(2,3)13-9-11-14(12-10-13)18-24(21,22)16-8-6-5-7-15(16)23(4,19)20/h5-12,18H,1-4H3
InChIKeyXYVSHWHNFVUFSG-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.19
Rot. Bonds4

About N-(4-tert-butylphenyl)-2-methylsulfonylbenzenesulfonamide

N-(4-tert-butylphenyl)-2-methylsulfonylbenzenesulfonamide (PubChem CID 55532477) has the molecular formula C17H21NO4S2 and a molecular weight of 367.49 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-methylsulfonylbenzenesulfonamide
PubChem CID55532477
Molecular FormulaC17H21NO4S2
Molecular Weight367.49 g/mol
Exact Mass367.09
IUPAC NameN-(4-tert-butylphenyl)-2-methylsulfonylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(NS(=O)(=O)c2ccccc2S(C)(=O)=O)cc1
InChIInChI=1S/C17H21NO4S2/c1-17(2,3)13-9-11-14(12-10-13)18-24(21,22)16-8-6-5-7-15(16)23(4,19)20/h5-12,18H,1-4H3
InChIKeyXYVSHWHNFVUFSG-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

N-(4-tert-butylphenyl)-2-methylbenzenesulfonamide
CID 58646057
2-bromo-N-(4-tert-butylphenyl)benzenesulfonamide
CID 3263186
N-(4-ethylphenyl)-2-methylsulfonylbenzenesulfonamide
CID 86920060
4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 5185775
1-N,2-N-bis(4-methylphenyl)benzene-1,2-disulfonamide
CID 23387080
N-(3,5-dichlorophenyl)-2-methylsulfonylbenzenesulfonamide
CID 55532986
4-tert-butyl-N-[4-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 2486227
2-methylsulfonyl-N-[4-(pyrazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 55902750
2-tert-butyl-N-(4-fluorophenyl)benzenesulfonamide
CID 143195069
2-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2538540
2-tert-butyl-N-(4-fluorophenyl)benzenesulfonamide;hydrochloride
CID 143195068
5-bromo-N-(4-tert-butylphenyl)thiophene-2-sulfonamide
CID 3559353

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-methylsulfonylbenzenesulfonamide (CID 55532477) is N-(4-tert-butylphenyl)-2-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-methylsulfonylbenzenesulfonamide is CC(C)(C)c1ccc(NS(=O)(=O)c2ccccc2S(C)(=O)=O)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-methylsulfonylbenzenesulfonamide?
The InChIKey is XYVSHWHNFVUFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S2/c1-17(2,3)13-9-11-14(12-10-13)18-24(21,22)16-8-6-5-7-15(16)23(4,19)20/h5-12,18H,1-4H3.
What are the key properties of N-(4-tert-butylphenyl)-2-methylsulfonylbenzenesulfonamide?
N-(4-tert-butylphenyl)-2-methylsulfonylbenzenesulfonamide 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 N-(4-tert-butylphenyl)-2-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 55532477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).