carbonic acid;N-[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide

C19H17F3N2O6S2 — CID 67525406

IUPACcarbonic acid;N-[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
SMILESC[C@@H]1[C@@H](NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)[C@@H]1c1ccccc1.O=C(O)O
InChIInChI=1S/C18H15F3N2O3S2.CH2O3/c1-10-16(11-5-3-2-4-6-11)17(10)23-28(24,25)15-8-7-13(27-15)12-9-14(26-22-12)18(19,20)21;2-1(3)4/h2-10,16-17,23H,1H3;(H2,2,3,4)/t10-,16-,17+;/m0./s1
InChIKeyQWEWMNZIQJDURY-ASCLYJDXSA-N
MW490.48 g/mol
LogP4.72
Rot. Bonds5

About carbonic acid;N-[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide

carbonic acid;N-[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide (PubChem CID 67525406) has the molecular formula C19H17F3N2O6S2 and a molecular weight of 490.48 g/mol. Its IUPAC name is carbonic acid;N-[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Namecarbonic acid;N-[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
PubChem CID67525406
Molecular FormulaC19H17F3N2O6S2
Molecular Weight490.48 g/mol
Exact Mass490.05
IUPAC Namecarbonic acid;N-[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
SMILESC[C@@H]1[C@@H](NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)[C@@H]1c1ccccc1.O=C(O)O
InChIInChI=1S/C18H15F3N2O3S2.CH2O3/c1-10-16(11-5-3-2-4-6-11)17(10)23-28(24,25)15-8-7-13(27-15)12-9-14(26-22-12)18(19,20)21;2-1(3)4/h2-10,16-17,23H,1H3;(H2,2,3,4)/t10-,16-,17+;/m0./s1
InChIKeyQWEWMNZIQJDURY-ASCLYJDXSA-N
XLogP4.72
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;N-[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
The IUPAC name of carbonic acid;N-[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide (CID 67525406) is carbonic acid;N-[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide.
What is the SMILES notation for carbonic acid;N-[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
The canonical SMILES for carbonic acid;N-[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide is C[C@@H]1[C@@H](NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)[C@@H]1c1ccccc1.O=C(O)O.
What is the InChIKey of carbonic acid;N-[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
The InChIKey is QWEWMNZIQJDURY-ASCLYJDXSA-N. The full InChI is InChI=1S/C18H15F3N2O3S2.CH2O3/c1-10-16(11-5-3-2-4-6-11)17(10)23-28(24,25)15-8-7-13(27-15)12-9-14(26-22-12)18(19,20)21;2-1(3)4/h2-10,16-17,23H,1H3;(H2,2,3,4)/t10-,16-,17+;/m0./s1.
What are the key properties of carbonic acid;N-[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
carbonic acid;N-[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide has a molecular weight of 490.48 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;N-[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 67525406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).