4-tert-butyl-N-[(2-thiophen-3-ylphenyl)methyl]benzenesulfonamide

C21H23NO2S2 — CID 90597107

IUPAC4-tert-butyl-N-[(2-thiophen-3-ylphenyl)methyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCc2ccccc2-c2ccsc2)cc1
InChIInChI=1S/C21H23NO2S2/c1-21(2,3)18-8-10-19(11-9-18)26(23,24)22-14-16-6-4-5-7-20(16)17-12-13-25-15-17/h4-13,15,22H,14H2,1-3H3
InChIKeyBWEYAPYGROHZSG-UHFFFAOYSA-N
MW385.55 g/mol
LogP5.19
Rot. Bonds5

About 4-tert-butyl-N-[(2-thiophen-3-ylphenyl)methyl]benzenesulfonamide

4-tert-butyl-N-[(2-thiophen-3-ylphenyl)methyl]benzenesulfonamide (PubChem CID 90597107) has the molecular formula C21H23NO2S2 and a molecular weight of 385.55 g/mol. Its IUPAC name is 4-tert-butyl-N-[(2-thiophen-3-ylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(2-thiophen-3-ylphenyl)methyl]benzenesulfonamide
PubChem CID90597107
Molecular FormulaC21H23NO2S2
Molecular Weight385.55 g/mol
Exact Mass385.12
IUPAC Name4-tert-butyl-N-[(2-thiophen-3-ylphenyl)methyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCc2ccccc2-c2ccsc2)cc1
InChIInChI=1S/C21H23NO2S2/c1-21(2,3)18-8-10-19(11-9-18)26(23,24)22-14-16-6-4-5-7-20(16)17-12-13-25-15-17/h4-13,15,22H,14H2,1-3H3
InChIKeyBWEYAPYGROHZSG-UHFFFAOYSA-N
XLogP5.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methyl-N-[2-(thiophen-2-yl)ethyl]benzene-1-sulfonamide
CID 711102
N-benzylthiophene-2-sulfonamide
CID 765826
N-(2-Methylpropyl)-N-({5-[4-(Methylsulfonyl)phenyl]thiophen-2-Yl}methyl)-1-Phenylmethanesulfonamide
CID 77620538
Cct365623
CID 130345035
N-[1-(4-methylphenyl)propyl]thiophene-2-sulfonamide
CID 4768760
2,4,5-trimethyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 6461005
N-[2-(4-thiophen-3-ylphenyl)propyl]propane-2-sulfonamide
CID 9873570
[3-Fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine
CID 130344958
(5-Naphthalen-2-ylsulfonylthiophen-2-yl)methanamine
CID 130345191
[5-[3-(4-Methylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
CID 130345200
US10807974, Example 80
CID 130358062
N-[4-(aminosulfonyl)benzyl]-2,5-dimethylthiophene-3-sulfonamide
CID 3238507

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(2-thiophen-3-ylphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[(2-thiophen-3-ylphenyl)methyl]benzenesulfonamide (CID 90597107) is 4-tert-butyl-N-[(2-thiophen-3-ylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[(2-thiophen-3-ylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[(2-thiophen-3-ylphenyl)methyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)NCc2ccccc2-c2ccsc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[(2-thiophen-3-ylphenyl)methyl]benzenesulfonamide?
The InChIKey is BWEYAPYGROHZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S2/c1-21(2,3)18-8-10-19(11-9-18)26(23,24)22-14-16-6-4-5-7-20(16)17-12-13-25-15-17/h4-13,15,22H,14H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[(2-thiophen-3-ylphenyl)methyl]benzenesulfonamide?
4-tert-butyl-N-[(2-thiophen-3-ylphenyl)methyl]benzenesulfonamide has a molecular weight of 385.55 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(2-thiophen-3-ylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 90597107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).