N-[(3R)-1-[2-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]ethyl]piperidin-3-yl]ethenesulfonamide

C18H26F3N3O2S — CID 170099996

IUPACN-[(3R)-1-[2-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]ethyl]piperidin-3-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)N[C@@H]1CCCN(CCN(C)c2ccc(CC(F)(F)F)cc2)C1
InChIInChI=1S/C18H26F3N3O2S/c1-3-27(25,26)22-16-5-4-10-24(14-16)12-11-23(2)17-8-6-15(7-9-17)13-18(19,20)21/h3,6-9,16,22H,1,4-5,10-14H2,2H3/t16-/m1/s1
InChIKeyWARWBLLRVUPBAJ-MRXNPFEDSA-N
MW405.49 g/mol
LogP2.75
Rot. Bonds8

About N-[(3R)-1-[2-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]ethyl]piperidin-3-yl]ethenesulfonamide

N-[(3R)-1-[2-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]ethyl]piperidin-3-yl]ethenesulfonamide (PubChem CID 170099996) has the molecular formula C18H26F3N3O2S and a molecular weight of 405.49 g/mol. Its IUPAC name is N-[(3R)-1-[2-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]ethyl]piperidin-3-yl]ethenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-[2-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]ethyl]piperidin-3-yl]ethenesulfonamide
PubChem CID170099996
Molecular FormulaC18H26F3N3O2S
Molecular Weight405.49 g/mol
Exact Mass405.17
IUPAC NameN-[(3R)-1-[2-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]ethyl]piperidin-3-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)N[C@@H]1CCCN(CCN(C)c2ccc(CC(F)(F)F)cc2)C1
InChIInChI=1S/C18H26F3N3O2S/c1-3-27(25,26)22-16-5-4-10-24(14-16)12-11-23(2)17-8-6-15(7-9-17)13-18(19,20)21/h3,6-9,16,22H,1,4-5,10-14H2,2H3/t16-/m1/s1
InChIKeyWARWBLLRVUPBAJ-MRXNPFEDSA-N
XLogP2.75
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[2-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]ethyl]piperidin-3-yl]ethenesulfonamide?
The IUPAC name of N-[(3R)-1-[2-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]ethyl]piperidin-3-yl]ethenesulfonamide (CID 170099996) is N-[(3R)-1-[2-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]ethyl]piperidin-3-yl]ethenesulfonamide.
What is the SMILES notation for N-[(3R)-1-[2-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]ethyl]piperidin-3-yl]ethenesulfonamide?
The canonical SMILES for N-[(3R)-1-[2-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]ethyl]piperidin-3-yl]ethenesulfonamide is C=CS(=O)(=O)N[C@@H]1CCCN(CCN(C)c2ccc(CC(F)(F)F)cc2)C1.
What is the InChIKey of N-[(3R)-1-[2-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]ethyl]piperidin-3-yl]ethenesulfonamide?
The InChIKey is WARWBLLRVUPBAJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H26F3N3O2S/c1-3-27(25,26)22-16-5-4-10-24(14-16)12-11-23(2)17-8-6-15(7-9-17)13-18(19,20)21/h3,6-9,16,22H,1,4-5,10-14H2,2H3/t16-/m1/s1.
What are the key properties of N-[(3R)-1-[2-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]ethyl]piperidin-3-yl]ethenesulfonamide?
N-[(3R)-1-[2-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]ethyl]piperidin-3-yl]ethenesulfonamide has a molecular weight of 405.49 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[2-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]ethyl]piperidin-3-yl]ethenesulfonamide is sourced from PubChem (CID 170099996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).