trans-(1R,2R)-N-butylsulfonyl-2-(2,6-difluorophenyl)-N-methylcyclopropane-1-carboxamide

C15H19F2NO3S — CID 97027647

IUPACtrans-(1R,2R)-N-butylsulfonyl-2-(2,6-difluorophenyl)-N-methylcyclopropane-1-carboxamide
SMILESCCCCS(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1c1c(F)cccc1F
InChIInChI=1S/C15H19F2NO3S/c1-3-4-8-22(20,21)18(2)15(19)11-9-10(11)14-12(16)6-5-7-13(14)17/h5-7,10-11H,3-4,8-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyMLWPQUILHHRNTP-GHMZBOCLSA-N
MW331.38 g/mol
LogP2.66
Rot. Bonds6

About trans-(1R,2R)-N-butylsulfonyl-2-(2,6-difluorophenyl)-N-methylcyclopropane-1-carboxamide

trans-(1R,2R)-N-butylsulfonyl-2-(2,6-difluorophenyl)-N-methylcyclopropane-1-carboxamide (PubChem CID 97027647) has the molecular formula C15H19F2NO3S and a molecular weight of 331.38 g/mol. Its IUPAC name is trans-(1R,2R)-N-butylsulfonyl-2-(2,6-difluorophenyl)-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-butylsulfonyl-2-(2,6-difluorophenyl)-N-methylcyclopropane-1-carboxamide
PubChem CID97027647
Molecular FormulaC15H19F2NO3S
Molecular Weight331.38 g/mol
Exact Mass331.11
IUPAC Nametrans-(1R,2R)-N-butylsulfonyl-2-(2,6-difluorophenyl)-N-methylcyclopropane-1-carboxamide
SMILESCCCCS(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1c1c(F)cccc1F
InChIInChI=1S/C15H19F2NO3S/c1-3-4-8-22(20,21)18(2)15(19)11-9-10(11)14-12(16)6-5-7-13(14)17/h5-7,10-11H,3-4,8-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyMLWPQUILHHRNTP-GHMZBOCLSA-N
XLogP2.66
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-butylsulfonyl-2-(2,6-difluorophenyl)-N-methylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-butylsulfonyl-2-(2,6-difluorophenyl)-N-methylcyclopropane-1-carboxamide (CID 97027647) is trans-(1R,2R)-N-butylsulfonyl-2-(2,6-difluorophenyl)-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-butylsulfonyl-2-(2,6-difluorophenyl)-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-butylsulfonyl-2-(2,6-difluorophenyl)-N-methylcyclopropane-1-carboxamide is CCCCS(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1c1c(F)cccc1F.
What is the InChIKey of trans-(1R,2R)-N-butylsulfonyl-2-(2,6-difluorophenyl)-N-methylcyclopropane-1-carboxamide?
The InChIKey is MLWPQUILHHRNTP-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H19F2NO3S/c1-3-4-8-22(20,21)18(2)15(19)11-9-10(11)14-12(16)6-5-7-13(14)17/h5-7,10-11H,3-4,8-9H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of trans-(1R,2R)-N-butylsulfonyl-2-(2,6-difluorophenyl)-N-methylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-butylsulfonyl-2-(2,6-difluorophenyl)-N-methylcyclopropane-1-carboxamide has a molecular weight of 331.38 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-butylsulfonyl-2-(2,6-difluorophenyl)-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 97027647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).