N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(4-butylphenyl)thiophene-2-sulfonamide

C18H19BrN2O3S2 — CID 23445285

IUPACN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(4-butylphenyl)thiophene-2-sulfonamide
SMILESCCCCc1ccc(-c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIInChI=1S/C18H19BrN2O3S2/c1-3-4-5-13-6-8-14(9-7-13)15-10-11-25-18(15)26(22,23)21-17-16(19)12(2)20-24-17/h6-11,21H,3-5H2,1-2H3
InChIKeyKOUFSJACWKYFBC-UHFFFAOYSA-N
MW455.40 g/mol
LogP5.62
Rot. Bonds7

About N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(4-butylphenyl)thiophene-2-sulfonamide

N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(4-butylphenyl)thiophene-2-sulfonamide (PubChem CID 23445285) has the molecular formula C18H19BrN2O3S2 and a molecular weight of 455.40 g/mol. Its IUPAC name is N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(4-butylphenyl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(4-butylphenyl)thiophene-2-sulfonamide
PubChem CID23445285
Molecular FormulaC18H19BrN2O3S2
Molecular Weight455.40 g/mol
Exact Mass454.00
IUPAC NameN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(4-butylphenyl)thiophene-2-sulfonamide
SMILESCCCCc1ccc(-c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIInChI=1S/C18H19BrN2O3S2/c1-3-4-5-13-6-8-14(9-7-13)15-10-11-25-18(15)26(22,23)21-17-16(19)12(2)20-24-17/h6-11,21H,3-5H2,1-2H3
InChIKeyKOUFSJACWKYFBC-UHFFFAOYSA-N
XLogP5.62
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.40
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2,4-Dimethyl-phenyl)-acetyl]-thiophene-3-sulfonic acid (4-bromo-3-methyl-isoxazol-5-yl)-amide
CID 10648006
N-(3,4-Dimethyl-isoxazol-5-yl)-2-thiophen-3-yl-benzenesulfonamide
CID 9840650
N-(3,4-Dimethyl-isoxazol-5-yl)-2-thiophen-2-yl-benzenesulfonamide
CID 9927658
3-(4-Bromo-3-methyl-isoxazol-5-ylsulfamoyl)-thiophene-2-carboxylic acid (4-ethyl-phenyl)-amide
CID 10504542
2-[2-(2,4-Dimethyl-phenyl)-acetyl]-thiophene-3-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 10525281
N-(4-bromo-3-methyl-5-isoxazolyl)-2-(aminocarbonyl)thiophene-3-sulfonamide
CID 10546830
3-(4-Bromo-3-methyl-isoxazol-5-ylsulfamoyl)-thiophene-2-carboxylic acid o-tolylamide
CID 10575755
3-(4-Bromo-3-methyl-isoxazol-5-ylsulfamoyl)-thiophene-2-carboxylic acid (4-butyl-phenyl)-amide
CID 10577255
3-(4-Bromo-3-methyl-isoxazol-5-ylsulfamoyl)-thiophene-2-carboxylic acid p-tolylamide
CID 10599879
3-(4-Bromo-3-methyl-isoxazol-5-ylsulfamoyl)-thiophene-2-carboxylic acid biphenyl-4-ylamide
CID 10625738
3-(4-Bromo-3-methyl-isoxazol-5-ylsulfamoyl)-thiophene-2-carboxylic acid (4-isopropyl-phenyl)-amide
CID 10672494
N-(4-bromo-3-methyl-5-isoxazolyl)-2-[(4-methylphenyl)acetyl]thiophene-3-sulfonamide
CID 10695071

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(4-butylphenyl)thiophene-2-sulfonamide?
The IUPAC name of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(4-butylphenyl)thiophene-2-sulfonamide (CID 23445285) is N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(4-butylphenyl)thiophene-2-sulfonamide.
What is the SMILES notation for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(4-butylphenyl)thiophene-2-sulfonamide?
The canonical SMILES for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(4-butylphenyl)thiophene-2-sulfonamide is CCCCc1ccc(-c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)cc1.
What is the InChIKey of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(4-butylphenyl)thiophene-2-sulfonamide?
The InChIKey is KOUFSJACWKYFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3S2/c1-3-4-5-13-6-8-14(9-7-13)15-10-11-25-18(15)26(22,23)21-17-16(19)12(2)20-24-17/h6-11,21H,3-5H2,1-2H3.
What are the key properties of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(4-butylphenyl)thiophene-2-sulfonamide?
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(4-butylphenyl)thiophene-2-sulfonamide has a molecular weight of 455.40 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-(4-butylphenyl)thiophene-2-sulfonamide is sourced from PubChem (CID 23445285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).