N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]piperazine-1-sulfonamide

C21H22F3N3O3S — CID 67524948

IUPACN-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]piperazine-1-sulfonamide
SMILESC[C@H]1[C@H](NS(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3)C(=O)C2)[C@H]1c1ccccc1
InChIInChI=1S/C21H22F3N3O3S/c1-14-19(15-5-3-2-4-6-15)20(14)25-31(29,30)26-11-12-27(18(28)13-26)17-9-7-16(8-10-17)21(22,23)24/h2-10,14,19-20,25H,11-13H2,1H3/t14-,19-,20+/m1/s1
InChIKeyCLFQQNGAALAFOS-XMCHAPAWSA-N
MW453.49 g/mol
LogP2.99
Rot. Bonds5

About N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]piperazine-1-sulfonamide

N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]piperazine-1-sulfonamide (PubChem CID 67524948) has the molecular formula C21H22F3N3O3S and a molecular weight of 453.49 g/mol. Its IUPAC name is N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]piperazine-1-sulfonamide.

Molecular Properties

Compound NameN-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]piperazine-1-sulfonamide
PubChem CID67524948
Molecular FormulaC21H22F3N3O3S
Molecular Weight453.49 g/mol
Exact Mass453.13
IUPAC NameN-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]piperazine-1-sulfonamide
SMILESC[C@H]1[C@H](NS(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3)C(=O)C2)[C@H]1c1ccccc1
InChIInChI=1S/C21H22F3N3O3S/c1-14-19(15-5-3-2-4-6-15)20(14)25-31(29,30)26-11-12-27(18(28)13-26)17-9-7-16(8-10-17)21(22,23)24/h2-10,14,19-20,25H,11-13H2,1H3/t14-,19-,20+/m1/s1
InChIKeyCLFQQNGAALAFOS-XMCHAPAWSA-N
XLogP2.99
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]piperazine-1-sulfonamide?
The IUPAC name of N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]piperazine-1-sulfonamide (CID 67524948) is N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]piperazine-1-sulfonamide.
What is the SMILES notation for N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]piperazine-1-sulfonamide?
The canonical SMILES for N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]piperazine-1-sulfonamide is C[C@H]1[C@H](NS(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3)C(=O)C2)[C@H]1c1ccccc1.
What is the InChIKey of N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]piperazine-1-sulfonamide?
The InChIKey is CLFQQNGAALAFOS-XMCHAPAWSA-N. The full InChI is InChI=1S/C21H22F3N3O3S/c1-14-19(15-5-3-2-4-6-15)20(14)25-31(29,30)26-11-12-27(18(28)13-26)17-9-7-16(8-10-17)21(22,23)24/h2-10,14,19-20,25H,11-13H2,1H3/t14-,19-,20+/m1/s1.
What are the key properties of N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]piperazine-1-sulfonamide?
N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]piperazine-1-sulfonamide has a molecular weight of 453.49 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-3-oxo-4-[4-(trifluoromethyl)phenyl]piperazine-1-sulfonamide is sourced from PubChem (CID 67524948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).