1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea

C16H16F6N4O4S — CID 5113422

IUPAC1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
SMILESCCC(NC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H16F6N4O4S/c1-3-14(15(17,18)19,16(20,21)22)24-13(27)23-10-4-6-11(7-5-10)31(28,29)26-12-8-9(2)30-25-12/h4-8H,3H2,1-2H3,(H,25,26)(H2,23,24,27)
InChIKeyLHSGEPHZYUPIPA-UHFFFAOYSA-N
MW474.38 g/mol
LogP4.18
Rot. Bonds6

About 1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea

1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea (PubChem CID 5113422) has the molecular formula C16H16F6N4O4S and a molecular weight of 474.38 g/mol. Its IUPAC name is 1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea.

Molecular Properties

Compound Name1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
PubChem CID5113422
Molecular FormulaC16H16F6N4O4S
Molecular Weight474.38 g/mol
Exact Mass474.08
IUPAC Name1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
SMILESCCC(NC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H16F6N4O4S/c1-3-14(15(17,18)19,16(20,21)22)24-13(27)23-10-4-6-11(7-5-10)31(28,29)26-12-8-9(2)30-25-12/h4-8H,3H2,1-2H3,(H,25,26)(H2,23,24,27)
InChIKeyLHSGEPHZYUPIPA-UHFFFAOYSA-N
XLogP4.18
TPSA113.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 2808955
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2,2-dimethyl-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide
CID 503706
1-N,4-N-bis[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzene-1,4-dicarboxamide
CID 5175832
1-ethyl-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea
CID 2730614
4-(ethylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 62148521
N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]decanamide
CID 19578382
2,2,3,3-tetramethyl-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide
CID 25035324
3,5-dimethyl-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzamide
CID 17311084
N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methylamino]benzenesulfonamide
CID 149149977
N-[4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]pyridazin-3-yl]sulfamoyl]phenyl]acetamide
CID 113051812
(2S)-2-(4-ethylphenoxy)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The IUPAC name of 1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea (CID 5113422) is 1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea.
What is the SMILES notation for 1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The canonical SMILES for 1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea is CCC(NC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The InChIKey is LHSGEPHZYUPIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6N4O4S/c1-3-14(15(17,18)19,16(20,21)22)24-13(27)23-10-4-6-11(7-5-10)31(28,29)26-12-8-9(2)30-25-12/h4-8H,3H2,1-2H3,(H,25,26)(H2,23,24,27).
What are the key properties of 1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea has a molecular weight of 474.38 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea is sourced from PubChem (CID 5113422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).