5-(4-tert-butylphenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide

C22H29NO5S2 — CID 57430364

IUPAC5-(4-tert-butylphenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)NC1CCOCC1
InChIInChI=1S/C22H29NO5S2/c1-16-5-8-20(15-21(16)30(26,27)23-18-11-13-28-14-12-18)29(24,25)19-9-6-17(7-10-19)22(2,3)4/h5-10,15,18,23H,11-14H2,1-4H3
InChIKeyIKDJQGMVODETTL-UHFFFAOYSA-N
MW451.61 g/mol
LogP3.58
Rot. Bonds5

About 5-(4-tert-butylphenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide

5-(4-tert-butylphenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide (PubChem CID 57430364) has the molecular formula C22H29NO5S2 and a molecular weight of 451.61 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide
PubChem CID57430364
Molecular FormulaC22H29NO5S2
Molecular Weight451.61 g/mol
Exact Mass451.15
IUPAC Name5-(4-tert-butylphenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)NC1CCOCC1
InChIInChI=1S/C22H29NO5S2/c1-16-5-8-20(15-21(16)30(26,27)23-18-11-13-28-14-12-18)29(24,25)19-9-6-17(7-10-19)22(2,3)4/h5-10,15,18,23H,11-14H2,1-4H3
InChIKeyIKDJQGMVODETTL-UHFFFAOYSA-N
XLogP3.58
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide?
The IUPAC name of 5-(4-tert-butylphenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide (CID 57430364) is 5-(4-tert-butylphenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-(4-tert-butylphenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide?
The canonical SMILES for 5-(4-tert-butylphenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide is Cc1ccc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)NC1CCOCC1.
What is the InChIKey of 5-(4-tert-butylphenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide?
The InChIKey is IKDJQGMVODETTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5S2/c1-16-5-8-20(15-21(16)30(26,27)23-18-11-13-28-14-12-18)29(24,25)19-9-6-17(7-10-19)22(2,3)4/h5-10,15,18,23H,11-14H2,1-4H3.
What are the key properties of 5-(4-tert-butylphenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide?
5-(4-tert-butylphenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide has a molecular weight of 451.61 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 57430364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).