N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophene-2-sulfonamide

C18H16F3N3O2S2 — CID 67526485

IUPACN-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophene-2-sulfonamide
SMILESC[C@H]1[C@H](NS(=O)(=O)c2ccc(-n3ccc(C(F)(F)F)n3)s2)[C@H]1c1ccccc1
InChIInChI=1S/C18H16F3N3O2S2/c1-11-16(12-5-3-2-4-6-12)17(11)23-28(25,26)15-8-7-14(27-15)24-10-9-13(22-24)18(19,20)21/h2-11,16-17,23H,1H3/t11-,16-,17+/m1/s1
InChIKeyUPJYQTBKGSXNLU-LQAWEQHXSA-N
MW427.47 g/mol
LogP4.03
Rot. Bonds5

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

N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophene-2-sulfonamide (PubChem CID 67526485) has the molecular formula C18H16F3N3O2S2 and a molecular weight of 427.47 g/mol. Its IUPAC name is N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophene-2-sulfonamide
PubChem CID67526485
Molecular FormulaC18H16F3N3O2S2
Molecular Weight427.47 g/mol
Exact Mass427.06
IUPAC NameN-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophene-2-sulfonamide
SMILESC[C@H]1[C@H](NS(=O)(=O)c2ccc(-n3ccc(C(F)(F)F)n3)s2)[C@H]1c1ccccc1
InChIInChI=1S/C18H16F3N3O2S2/c1-11-16(12-5-3-2-4-6-12)17(11)23-28(25,26)15-8-7-14(27-15)24-10-9-13(22-24)18(19,20)21/h2-11,16-17,23H,1H3/t11-,16-,17+/m1/s1
InChIKeyUPJYQTBKGSXNLU-LQAWEQHXSA-N
XLogP4.03
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophene-2-sulfonamide (CID 67526485) is N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophene-2-sulfonamide is C[C@H]1[C@H](NS(=O)(=O)c2ccc(-n3ccc(C(F)(F)F)n3)s2)[C@H]1c1ccccc1.
What is the InChIKey of N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophene-2-sulfonamide?
The InChIKey is UPJYQTBKGSXNLU-LQAWEQHXSA-N. The full InChI is InChI=1S/C18H16F3N3O2S2/c1-11-16(12-5-3-2-4-6-12)17(11)23-28(25,26)15-8-7-14(27-15)24-10-9-13(22-24)18(19,20)21/h2-11,16-17,23H,1H3/t11-,16-,17+/m1/s1.
What are the key properties of N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophene-2-sulfonamide?
N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophene-2-sulfonamide has a molecular weight of 427.47 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 67526485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).