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

C22H20F3NO5S2 — CID 67525961

IUPACcarbonic acid;N-[(1S,2R)-2-methyl-2-phenylcyclopropyl]-5-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
SMILESC[C@]1(c2ccccc2)C[C@@H]1NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)s1.O=C(O)O
InChIInChI=1S/C21H18F3NO2S2.CH2O3/c1-20(15-5-3-2-4-6-15)13-18(20)25-29(26,27)19-12-11-17(28-19)14-7-9-16(10-8-14)21(22,23)24;2-1(3)4/h2-12,18,25H,13H2,1H3;(H2,2,3,4)/t18-,20+;/m0./s1
InChIKeyCPJIDHKYEGWZLD-VKLKMBQZSA-N
MW499.53 g/mol
LogP5.66
Rot. Bonds5

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

carbonic acid;N-[(1S,2R)-2-methyl-2-phenylcyclopropyl]-5-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (PubChem CID 67525961) has the molecular formula C22H20F3NO5S2 and a molecular weight of 499.53 g/mol. Its IUPAC name is carbonic acid;N-[(1S,2R)-2-methyl-2-phenylcyclopropyl]-5-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Namecarbonic acid;N-[(1S,2R)-2-methyl-2-phenylcyclopropyl]-5-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
PubChem CID67525961
Molecular FormulaC22H20F3NO5S2
Molecular Weight499.53 g/mol
Exact Mass499.07
IUPAC Namecarbonic acid;N-[(1S,2R)-2-methyl-2-phenylcyclopropyl]-5-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
SMILESC[C@]1(c2ccccc2)C[C@@H]1NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)s1.O=C(O)O
InChIInChI=1S/C21H18F3NO2S2.CH2O3/c1-20(15-5-3-2-4-6-15)13-18(20)25-29(26,27)19-12-11-17(28-19)14-7-9-16(10-8-14)21(22,23)24;2-1(3)4/h2-12,18,25H,13H2,1H3;(H2,2,3,4)/t18-,20+;/m0./s1
InChIKeyCPJIDHKYEGWZLD-VKLKMBQZSA-N
XLogP5.66
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 ≤ 55.66
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-methyl-2-phenylcyclopropyl]-5-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The IUPAC name of carbonic acid;N-[(1S,2R)-2-methyl-2-phenylcyclopropyl]-5-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (CID 67525961) is carbonic acid;N-[(1S,2R)-2-methyl-2-phenylcyclopropyl]-5-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for carbonic acid;N-[(1S,2R)-2-methyl-2-phenylcyclopropyl]-5-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The canonical SMILES for carbonic acid;N-[(1S,2R)-2-methyl-2-phenylcyclopropyl]-5-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is C[C@]1(c2ccccc2)C[C@@H]1NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)s1.O=C(O)O.
What is the InChIKey of carbonic acid;N-[(1S,2R)-2-methyl-2-phenylcyclopropyl]-5-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The InChIKey is CPJIDHKYEGWZLD-VKLKMBQZSA-N. The full InChI is InChI=1S/C21H18F3NO2S2.CH2O3/c1-20(15-5-3-2-4-6-15)13-18(20)25-29(26,27)19-12-11-17(28-19)14-7-9-16(10-8-14)21(22,23)24;2-1(3)4/h2-12,18,25H,13H2,1H3;(H2,2,3,4)/t18-,20+;/m0./s1.
What are the key properties of carbonic acid;N-[(1S,2R)-2-methyl-2-phenylcyclopropyl]-5-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
carbonic acid;N-[(1S,2R)-2-methyl-2-phenylcyclopropyl]-5-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide has a molecular weight of 499.53 g/mol, XLogP of 5.66, 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-methyl-2-phenylcyclopropyl]-5-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 67525961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).