4-[(1R,3R)-2,2-dimethyl-3-[2-[2-(trifluoromethyl)-4-pyridinyl]ethyl]cyclopropyl]benzenesulfonamide

C19H21F3N2O2S — CID 147115397

IUPAC4-[(1R,3R)-2,2-dimethyl-3-[2-[2-(trifluoromethyl)-4-pyridinyl]ethyl]cyclopropyl]benzenesulfonamide
SMILESCC1(C)[C@H](CCc2ccnc(C(F)(F)F)c2)[C@H]1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H21F3N2O2S/c1-18(2)15(8-3-12-9-10-24-16(11-12)19(20,21)22)17(18)13-4-6-14(7-5-13)27(23,25)26/h4-7,9-11,15,17H,3,8H2,1-2H3,(H2,23,25,26)/t15-,17-/m1/s1
InChIKeyBNHYSWFKJXTSJN-NVXWUHKLSA-N
MW398.45 g/mol
LogP4.12
Rot. Bonds5

About 4-[(1R,3R)-2,2-dimethyl-3-[2-[2-(trifluoromethyl)-4-pyridinyl]ethyl]cyclopropyl]benzenesulfonamide

4-[(1R,3R)-2,2-dimethyl-3-[2-[2-(trifluoromethyl)-4-pyridinyl]ethyl]cyclopropyl]benzenesulfonamide (PubChem CID 147115397) has the molecular formula C19H21F3N2O2S and a molecular weight of 398.45 g/mol. Its IUPAC name is 4-[(1R,3R)-2,2-dimethyl-3-[2-[2-(trifluoromethyl)-4-pyridinyl]ethyl]cyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1R,3R)-2,2-dimethyl-3-[2-[2-(trifluoromethyl)-4-pyridinyl]ethyl]cyclopropyl]benzenesulfonamide
PubChem CID147115397
Molecular FormulaC19H21F3N2O2S
Molecular Weight398.45 g/mol
Exact Mass398.13
IUPAC Name4-[(1R,3R)-2,2-dimethyl-3-[2-[2-(trifluoromethyl)-4-pyridinyl]ethyl]cyclopropyl]benzenesulfonamide
SMILESCC1(C)[C@H](CCc2ccnc(C(F)(F)F)c2)[C@H]1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H21F3N2O2S/c1-18(2)15(8-3-12-9-10-24-16(11-12)19(20,21)22)17(18)13-4-6-14(7-5-13)27(23,25)26/h4-7,9-11,15,17H,3,8H2,1-2H3,(H2,23,25,26)/t15-,17-/m1/s1
InChIKeyBNHYSWFKJXTSJN-NVXWUHKLSA-N
XLogP4.12
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3R)-2,2-dimethyl-3-[2-[2-(trifluoromethyl)-4-pyridinyl]ethyl]cyclopropyl]benzenesulfonamide?
The IUPAC name of 4-[(1R,3R)-2,2-dimethyl-3-[2-[2-(trifluoromethyl)-4-pyridinyl]ethyl]cyclopropyl]benzenesulfonamide (CID 147115397) is 4-[(1R,3R)-2,2-dimethyl-3-[2-[2-(trifluoromethyl)-4-pyridinyl]ethyl]cyclopropyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1R,3R)-2,2-dimethyl-3-[2-[2-(trifluoromethyl)-4-pyridinyl]ethyl]cyclopropyl]benzenesulfonamide?
The canonical SMILES for 4-[(1R,3R)-2,2-dimethyl-3-[2-[2-(trifluoromethyl)-4-pyridinyl]ethyl]cyclopropyl]benzenesulfonamide is CC1(C)[C@H](CCc2ccnc(C(F)(F)F)c2)[C@H]1c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[(1R,3R)-2,2-dimethyl-3-[2-[2-(trifluoromethyl)-4-pyridinyl]ethyl]cyclopropyl]benzenesulfonamide?
The InChIKey is BNHYSWFKJXTSJN-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H21F3N2O2S/c1-18(2)15(8-3-12-9-10-24-16(11-12)19(20,21)22)17(18)13-4-6-14(7-5-13)27(23,25)26/h4-7,9-11,15,17H,3,8H2,1-2H3,(H2,23,25,26)/t15-,17-/m1/s1.
What are the key properties of 4-[(1R,3R)-2,2-dimethyl-3-[2-[2-(trifluoromethyl)-4-pyridinyl]ethyl]cyclopropyl]benzenesulfonamide?
4-[(1R,3R)-2,2-dimethyl-3-[2-[2-(trifluoromethyl)-4-pyridinyl]ethyl]cyclopropyl]benzenesulfonamide has a molecular weight of 398.45 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3R)-2,2-dimethyl-3-[2-[2-(trifluoromethyl)-4-pyridinyl]ethyl]cyclopropyl]benzenesulfonamide is sourced from PubChem (CID 147115397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).