carbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide

C22H20F3NO5S2 — CID 67524884

IUPACcarbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
SMILESC[C@H]1[C@H](NS(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)[C@H]1c1ccccc1.O=C(O)O
InChIInChI=1S/C21H18F3NO2S2.CH2O3/c1-13-19(15-5-3-2-4-6-15)20(13)25-29(26,27)18-12-11-17(28-18)14-7-9-16(10-8-14)21(22,23)24;2-1(3)4/h2-13,19-20,25H,1H3;(H2,2,3,4)/t13-,19-,20+;/m1./s1
InChIKeyATDMCTJRTQMUCY-BVJJDHBASA-N
MW499.53 g/mol
LogP5.74
Rot. Bonds5

About carbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide

carbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (PubChem CID 67524884) has the molecular formula C22H20F3NO5S2 and a molecular weight of 499.53 g/mol. Its IUPAC name is carbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Namecarbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
PubChem CID67524884
Molecular FormulaC22H20F3NO5S2
Molecular Weight499.53 g/mol
Exact Mass499.07
IUPAC Namecarbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
SMILESC[C@H]1[C@H](NS(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)[C@H]1c1ccccc1.O=C(O)O
InChIInChI=1S/C21H18F3NO2S2.CH2O3/c1-13-19(15-5-3-2-4-6-15)20(13)25-29(26,27)18-12-11-17(28-18)14-7-9-16(10-8-14)21(22,23)24;2-1(3)4/h2-13,19-20,25H,1H3;(H2,2,3,4)/t13-,19-,20+;/m1./s1
InChIKeyATDMCTJRTQMUCY-BVJJDHBASA-N
XLogP5.74
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 55.74
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,3R)-2-methyl-3-phenylcyclopropyl]-5-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The IUPAC name of carbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (CID 67524884) is carbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for carbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The canonical SMILES for carbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is C[C@H]1[C@H](NS(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)[C@H]1c1ccccc1.O=C(O)O.
What is the InChIKey of carbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The InChIKey is ATDMCTJRTQMUCY-BVJJDHBASA-N. The full InChI is InChI=1S/C21H18F3NO2S2.CH2O3/c1-13-19(15-5-3-2-4-6-15)20(13)25-29(26,27)18-12-11-17(28-18)14-7-9-16(10-8-14)21(22,23)24;2-1(3)4/h2-13,19-20,25H,1H3;(H2,2,3,4)/t13-,19-,20+;/m1./s1.
What are the key properties of carbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
carbonic acid;N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide has a molecular weight of 499.53 g/mol, XLogP of 5.74, 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,3R)-2-methyl-3-phenylcyclopropyl]-5-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 67524884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).