3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]thiophene-2-carboxylate

C16H18NO4S2- — CID 59180411

IUPAC3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]thiophene-2-carboxylate
SMILESCCC(C)(C)c1ccc(S(=O)(=O)Nc2ccsc2C(=O)[O-])cc1
InChIInChI=1S/C16H19NO4S2/c1-4-16(2,3)11-5-7-12(8-6-11)23(20,21)17-13-9-10-22-14(13)15(18)19/h5-10,17H,4H2,1-3H3,(H,18,19)/p-1
InChIKeyJYWBZJJSJLPAPA-UHFFFAOYSA-M
MW352.46 g/mol
LogP2.60
Rot. Bonds6

About 3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]thiophene-2-carboxylate

3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]thiophene-2-carboxylate (PubChem CID 59180411) has the molecular formula C16H18NO4S2- and a molecular weight of 352.46 g/mol. Its IUPAC name is 3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Name3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]thiophene-2-carboxylate
PubChem CID59180411
Molecular FormulaC16H18NO4S2-
Molecular Weight352.46 g/mol
Exact Mass352.07
IUPAC Name3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]thiophene-2-carboxylate
SMILESCCC(C)(C)c1ccc(S(=O)(=O)Nc2ccsc2C(=O)[O-])cc1
InChIInChI=1S/C16H19NO4S2/c1-4-16(2,3)11-5-7-12(8-6-11)23(20,21)17-13-9-10-22-14(13)15(18)19/h5-10,17H,4H2,1-3H3,(H,18,19)/p-1
InChIKeyJYWBZJJSJLPAPA-UHFFFAOYSA-M
XLogP2.60
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-methylbutan-2-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 166217835
3-[(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
CID 16771674
N-(2,4-difluorophenyl)-4-(2-methylbutan-2-yl)benzenesulfonamide
CID 3314659
methyl 3-[(4-methoxyphenyl)sulfonylamino]thiophene-2-carboxylate
CID 868244
4-acetyl-N-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzenesulfonamide
CID 3449144
4-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688852
N-hydroxy-2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]acetamide
CID 58835324
N-(1,3-benzodioxol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide
CID 3861859
3-[(4-cyanophenyl)sulfonylamino]thiophene-2-carboxylic acid
CID 43442992
methyl 2-[[3-(benzenesulfonamido)thiophene-2-carbonyl]amino]acetate
CID 19427368
4-(2-methylbutan-2-yl)-N-pyridin-2-ylbenzenesulfonamide
CID 3809998
diethyl 2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]propanedioate
CID 3752840

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]thiophene-2-carboxylate?
The IUPAC name of 3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]thiophene-2-carboxylate (CID 59180411) is 3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]thiophene-2-carboxylate.
What is the SMILES notation for 3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]thiophene-2-carboxylate?
The canonical SMILES for 3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]thiophene-2-carboxylate is CCC(C)(C)c1ccc(S(=O)(=O)Nc2ccsc2C(=O)[O-])cc1.
What is the InChIKey of 3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]thiophene-2-carboxylate?
The InChIKey is JYWBZJJSJLPAPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19NO4S2/c1-4-16(2,3)11-5-7-12(8-6-11)23(20,21)17-13-9-10-22-14(13)15(18)19/h5-10,17H,4H2,1-3H3,(H,18,19)/p-1.
What are the key properties of 3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]thiophene-2-carboxylate?
3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]thiophene-2-carboxylate has a molecular weight of 352.46 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]thiophene-2-carboxylate is sourced from PubChem (CID 59180411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).