(3R)-3-(ethenylsulfonylamino)-N-[4-(2-fluoropropan-2-yloxy)phenyl]-N-methylpiperidine-1-carboxamide

C18H26FN3O4S — CID 170102287

IUPAC(3R)-3-(ethenylsulfonylamino)-N-[4-(2-fluoropropan-2-yloxy)phenyl]-N-methylpiperidine-1-carboxamide
SMILESC=CS(=O)(=O)N[C@@H]1CCCN(C(=O)N(C)c2ccc(OC(C)(C)F)cc2)C1
InChIInChI=1S/C18H26FN3O4S/c1-5-27(24,25)20-14-7-6-12-22(13-14)17(23)21(4)15-8-10-16(11-9-15)26-18(2,3)19/h5,8-11,14,20H,1,6-7,12-13H2,2-4H3/t14-/m1/s1
InChIKeyHNQKARMCKVOVSB-CQSZACIVSA-N
MW399.49 g/mol
LogP2.85
Rot. Bonds6

About (3R)-3-(ethenylsulfonylamino)-N-[4-(2-fluoropropan-2-yloxy)phenyl]-N-methylpiperidine-1-carboxamide

(3R)-3-(ethenylsulfonylamino)-N-[4-(2-fluoropropan-2-yloxy)phenyl]-N-methylpiperidine-1-carboxamide (PubChem CID 170102287) has the molecular formula C18H26FN3O4S and a molecular weight of 399.49 g/mol. Its IUPAC name is (3R)-3-(ethenylsulfonylamino)-N-[4-(2-fluoropropan-2-yloxy)phenyl]-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-(ethenylsulfonylamino)-N-[4-(2-fluoropropan-2-yloxy)phenyl]-N-methylpiperidine-1-carboxamide
PubChem CID170102287
Molecular FormulaC18H26FN3O4S
Molecular Weight399.49 g/mol
Exact Mass399.16
IUPAC Name(3R)-3-(ethenylsulfonylamino)-N-[4-(2-fluoropropan-2-yloxy)phenyl]-N-methylpiperidine-1-carboxamide
SMILESC=CS(=O)(=O)N[C@@H]1CCCN(C(=O)N(C)c2ccc(OC(C)(C)F)cc2)C1
InChIInChI=1S/C18H26FN3O4S/c1-5-27(24,25)20-14-7-6-12-22(13-14)17(23)21(4)15-8-10-16(11-9-15)26-18(2,3)19/h5,8-11,14,20H,1,6-7,12-13H2,2-4H3/t14-/m1/s1
InChIKeyHNQKARMCKVOVSB-CQSZACIVSA-N
XLogP2.85
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(ethenylsulfonylamino)-N-[4-(2-fluoropropan-2-yloxy)phenyl]-N-methylpiperidine-1-carboxamide?
The IUPAC name of (3R)-3-(ethenylsulfonylamino)-N-[4-(2-fluoropropan-2-yloxy)phenyl]-N-methylpiperidine-1-carboxamide (CID 170102287) is (3R)-3-(ethenylsulfonylamino)-N-[4-(2-fluoropropan-2-yloxy)phenyl]-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-(ethenylsulfonylamino)-N-[4-(2-fluoropropan-2-yloxy)phenyl]-N-methylpiperidine-1-carboxamide?
The canonical SMILES for (3R)-3-(ethenylsulfonylamino)-N-[4-(2-fluoropropan-2-yloxy)phenyl]-N-methylpiperidine-1-carboxamide is C=CS(=O)(=O)N[C@@H]1CCCN(C(=O)N(C)c2ccc(OC(C)(C)F)cc2)C1.
What is the InChIKey of (3R)-3-(ethenylsulfonylamino)-N-[4-(2-fluoropropan-2-yloxy)phenyl]-N-methylpiperidine-1-carboxamide?
The InChIKey is HNQKARMCKVOVSB-CQSZACIVSA-N. The full InChI is InChI=1S/C18H26FN3O4S/c1-5-27(24,25)20-14-7-6-12-22(13-14)17(23)21(4)15-8-10-16(11-9-15)26-18(2,3)19/h5,8-11,14,20H,1,6-7,12-13H2,2-4H3/t14-/m1/s1.
What are the key properties of (3R)-3-(ethenylsulfonylamino)-N-[4-(2-fluoropropan-2-yloxy)phenyl]-N-methylpiperidine-1-carboxamide?
(3R)-3-(ethenylsulfonylamino)-N-[4-(2-fluoropropan-2-yloxy)phenyl]-N-methylpiperidine-1-carboxamide has a molecular weight of 399.49 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(ethenylsulfonylamino)-N-[4-(2-fluoropropan-2-yloxy)phenyl]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 170102287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).