4-tert-butyl-N-[3-(1,3-dioxan-2-yl)phenyl]benzenesulfonamide

C20H25NO4S — CID 990958

IUPAC4-tert-butyl-N-[3-(1,3-dioxan-2-yl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(C3OCCCO3)c2)cc1
InChIInChI=1S/C20H25NO4S/c1-20(2,3)16-8-10-18(11-9-16)26(22,23)21-17-7-4-6-15(14-17)19-24-12-5-13-25-19/h4,6-11,14,19,21H,5,12-13H2,1-3H3
InChIKeyXNFGDYCVOIUDTI-UHFFFAOYSA-N
MW375.49 g/mol
LogP4.22
Rot. Bonds4

About 4-tert-butyl-N-[3-(1,3-dioxan-2-yl)phenyl]benzenesulfonamide

4-tert-butyl-N-[3-(1,3-dioxan-2-yl)phenyl]benzenesulfonamide (PubChem CID 990958) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(1,3-dioxan-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-(1,3-dioxan-2-yl)phenyl]benzenesulfonamide
PubChem CID990958
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name4-tert-butyl-N-[3-(1,3-dioxan-2-yl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(C3OCCCO3)c2)cc1
InChIInChI=1S/C20H25NO4S/c1-20(2,3)16-8-10-18(11-9-16)26(22,23)21-17-7-4-6-15(14-17)19-24-12-5-13-25-19/h4,6-11,14,19,21H,5,12-13H2,1-3H3
InChIKeyXNFGDYCVOIUDTI-UHFFFAOYSA-N
XLogP4.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1,3-dioxan-2-yl)phenyl]-4-ethylbenzenesulfonamide
CID 1511046
4-tert-butyl-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide
CID 1232489
N-[3-(1,3-dioxan-2-yl)phenyl]benzenesulfonamide
CID 1265273
N-[3-(1,3-dioxan-2-yl)phenyl]-4-fluorobenzenesulfonamide
CID 601167
3,3-dimethyl-N-(3-methylphenyl)-3,4-dihydro-1H-isochromene-6-sulfonamide
CID 17609755
N-[3-(dimethoxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 70040237
[Acetyloxy-[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl] acetate
CID 135051717
N-[2-[(3S)-1-butyl-3-methoxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-yl]phenyl]-4-methylbenzenesulfonamide
CID 178325728
2-fluoro-4-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]benzenesulfonamide
CID 86893223
N-[2-(dimethoxymethyl)-3-fluorophenyl]-4-methylbenzenesulfonamide
CID 169373261
N-[2-(dimethoxymethyl)-4-fluorophenyl]-4-methylbenzenesulfonamide
CID 169373262
N-[5-(dimethoxymethyl)-2-fluorophenyl]-4-methylbenzenesulfonamide
CID 169373351

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-(1,3-dioxan-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[3-(1,3-dioxan-2-yl)phenyl]benzenesulfonamide (CID 990958) is 4-tert-butyl-N-[3-(1,3-dioxan-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[3-(1,3-dioxan-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[3-(1,3-dioxan-2-yl)phenyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(C3OCCCO3)c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-(1,3-dioxan-2-yl)phenyl]benzenesulfonamide?
The InChIKey is XNFGDYCVOIUDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-20(2,3)16-8-10-18(11-9-16)26(22,23)21-17-7-4-6-15(14-17)19-24-12-5-13-25-19/h4,6-11,14,19,21H,5,12-13H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[3-(1,3-dioxan-2-yl)phenyl]benzenesulfonamide?
4-tert-butyl-N-[3-(1,3-dioxan-2-yl)phenyl]benzenesulfonamide has a molecular weight of 375.49 g/mol, XLogP of 4.22, 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-[3-(1,3-dioxan-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 990958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).