trans-(1S,2S)-N-benzylsulfonyl-2-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide

C18H18FNO3S — CID 96997634

IUPACtrans-(1S,2S)-N-benzylsulfonyl-2-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide
SMILESCN(C(=O)[C@H]1C[C@@H]1c1ccccc1F)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H18FNO3S/c1-20(24(22,23)12-13-7-3-2-4-8-13)18(21)16-11-15(16)14-9-5-6-10-17(14)19/h2-10,15-16H,11-12H2,1H3/t15-,16+/m1/s1
InChIKeyXYGRVCYYSPOEDU-CVEARBPZSA-N
MW347.41 g/mol
LogP2.92
Rot. Bonds5

About trans-(1S,2S)-N-benzylsulfonyl-2-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide

trans-(1S,2S)-N-benzylsulfonyl-2-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide (PubChem CID 96997634) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is trans-(1S,2S)-N-benzylsulfonyl-2-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-benzylsulfonyl-2-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide
PubChem CID96997634
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Nametrans-(1S,2S)-N-benzylsulfonyl-2-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide
SMILESCN(C(=O)[C@H]1C[C@@H]1c1ccccc1F)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H18FNO3S/c1-20(24(22,23)12-13-7-3-2-4-8-13)18(21)16-11-15(16)14-9-5-6-10-17(14)19/h2-10,15-16H,11-12H2,1H3/t15-,16+/m1/s1
InChIKeyXYGRVCYYSPOEDU-CVEARBPZSA-N
XLogP2.92
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,2R)-2-(2-fluorophenyl)-N-methoxy-N-methylcyclopropane-1-carboxamide
CID 90220082
trans-(1R,2R)-N-butylsulfonyl-2-(2,6-difluorophenyl)-N-methylcyclopropane-1-carboxamide
CID 97027647
(E)-N-benzylsulfonyl-3-cyclopropyl-N-methylbut-2-enamide
CID 94190183
2-(2-fluorophenyl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylcyclopropane-1-carboxamide
CID 134054644
cis-(1S,2R)-2-(2-fluorophenyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclopropane-1-carboxamide
CID 52544642
2-(2,5-difluorophenyl)-N,N-dimethylcyclopropane-1-carboxamide
CID 126784599
cis-(1S,2R)-N-ethoxy-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 52544721
4-[[(1S,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid
CID 124687540
4-[[(1S,2R)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid
CID 124687567
N-cyclopropyl-2-(2-fluorophenyl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
CID 134004598
2-(2-fluorophenyl)-N-(2-hydroxyethyl)cyclopropane-1-carboxamide
CID 78831616
N-(1-aminopropan-2-yl)-2-(2,3-difluorophenyl)-N-methylcyclopropane-1-carboxamide
CID 119585310

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-benzylsulfonyl-2-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-benzylsulfonyl-2-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide (CID 96997634) is trans-(1S,2S)-N-benzylsulfonyl-2-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-benzylsulfonyl-2-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-benzylsulfonyl-2-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide is CN(C(=O)[C@H]1C[C@@H]1c1ccccc1F)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of trans-(1S,2S)-N-benzylsulfonyl-2-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide?
The InChIKey is XYGRVCYYSPOEDU-CVEARBPZSA-N. The full InChI is InChI=1S/C18H18FNO3S/c1-20(24(22,23)12-13-7-3-2-4-8-13)18(21)16-11-15(16)14-9-5-6-10-17(14)19/h2-10,15-16H,11-12H2,1H3/t15-,16+/m1/s1.
What are the key properties of trans-(1S,2S)-N-benzylsulfonyl-2-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-benzylsulfonyl-2-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide has a molecular weight of 347.41 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-benzylsulfonyl-2-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 96997634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).