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

C21H18F3NO5S2 — CID 67525798

IUPACcarbonic acid;N-[(1S,2R)-2-phenylcyclopropyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
SMILESO=C(O)O.O=S(=O)(N[C@H]1C[C@@H]1c1ccccc1)c1ccc(-c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C20H16F3NO2S2.CH2O3/c21-20(22,23)15-8-4-7-14(11-15)18-9-10-19(27-18)28(25,26)24-17-12-16(17)13-5-2-1-3-6-13;2-1(3)4/h1-11,16-17,24H,12H2;(H2,2,3,4)/t16-,17+;/m1./s1
InChIKeyZRIUIIIHPROZOG-PPPUBMIESA-N
MW485.51 g/mol
LogP5.49
Rot. Bonds5

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

carbonic acid;N-[(1S,2R)-2-phenylcyclopropyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (PubChem CID 67525798) has the molecular formula C21H18F3NO5S2 and a molecular weight of 485.51 g/mol. Its IUPAC name is carbonic acid;N-[(1S,2R)-2-phenylcyclopropyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Namecarbonic acid;N-[(1S,2R)-2-phenylcyclopropyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
PubChem CID67525798
Molecular FormulaC21H18F3NO5S2
Molecular Weight485.51 g/mol
Exact Mass485.06
IUPAC Namecarbonic acid;N-[(1S,2R)-2-phenylcyclopropyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
SMILESO=C(O)O.O=S(=O)(N[C@H]1C[C@@H]1c1ccccc1)c1ccc(-c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C20H16F3NO2S2.CH2O3/c21-20(22,23)15-8-4-7-14(11-15)18-9-10-19(27-18)28(25,26)24-17-12-16(17)13-5-2-1-3-6-13;2-1(3)4/h1-11,16-17,24H,12H2;(H2,2,3,4)/t16-,17+;/m1./s1
InChIKeyZRIUIIIHPROZOG-PPPUBMIESA-N
XLogP5.49
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;N-[(1S,2R)-2-phenylcyclopropyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The IUPAC name of carbonic acid;N-[(1S,2R)-2-phenylcyclopropyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (CID 67525798) is carbonic acid;N-[(1S,2R)-2-phenylcyclopropyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for carbonic acid;N-[(1S,2R)-2-phenylcyclopropyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The canonical SMILES for carbonic acid;N-[(1S,2R)-2-phenylcyclopropyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is O=C(O)O.O=S(=O)(N[C@H]1C[C@@H]1c1ccccc1)c1ccc(-c2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of carbonic acid;N-[(1S,2R)-2-phenylcyclopropyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The InChIKey is ZRIUIIIHPROZOG-PPPUBMIESA-N. The full InChI is InChI=1S/C20H16F3NO2S2.CH2O3/c21-20(22,23)15-8-4-7-14(11-15)18-9-10-19(27-18)28(25,26)24-17-12-16(17)13-5-2-1-3-6-13;2-1(3)4/h1-11,16-17,24H,12H2;(H2,2,3,4)/t16-,17+;/m1./s1.
What are the key properties of carbonic acid;N-[(1S,2R)-2-phenylcyclopropyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
carbonic acid;N-[(1S,2R)-2-phenylcyclopropyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide has a molecular weight of 485.51 g/mol, XLogP of 5.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;N-[(1S,2R)-2-phenylcyclopropyl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 67525798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).