trans-(1S,2S)-2-(3-cyanophenyl)-N-(oxan-4-ylmethylsulfonyl)cyclopropane-1-carboxamide

C17H20N2O4S — CID 96824685

IUPACtrans-(1S,2S)-2-(3-cyanophenyl)-N-(oxan-4-ylmethylsulfonyl)cyclopropane-1-carboxamide
SMILESN#Cc1cccc([C@H]2C[C@@H]2C(=O)NS(=O)(=O)CC2CCOCC2)c1
InChIInChI=1S/C17H20N2O4S/c18-10-13-2-1-3-14(8-13)15-9-16(15)17(20)19-24(21,22)11-12-4-6-23-7-5-12/h1-3,8,12,15-16H,4-7,9,11H2,(H,19,20)/t15-,16+/m1/s1
InChIKeyUJIZHQLIQCYXKD-CVEARBPZSA-N
MW348.42 g/mol
LogP1.53
Rot. Bonds5

About trans-(1S,2S)-2-(3-cyanophenyl)-N-(oxan-4-ylmethylsulfonyl)cyclopropane-1-carboxamide

trans-(1S,2S)-2-(3-cyanophenyl)-N-(oxan-4-ylmethylsulfonyl)cyclopropane-1-carboxamide (PubChem CID 96824685) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3-cyanophenyl)-N-(oxan-4-ylmethylsulfonyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(3-cyanophenyl)-N-(oxan-4-ylmethylsulfonyl)cyclopropane-1-carboxamide
PubChem CID96824685
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Nametrans-(1S,2S)-2-(3-cyanophenyl)-N-(oxan-4-ylmethylsulfonyl)cyclopropane-1-carboxamide
SMILESN#Cc1cccc([C@H]2C[C@@H]2C(=O)NS(=O)(=O)CC2CCOCC2)c1
InChIInChI=1S/C17H20N2O4S/c18-10-13-2-1-3-14(8-13)15-9-16(15)17(20)19-24(21,22)11-12-4-6-23-7-5-12/h1-3,8,12,15-16H,4-7,9,11H2,(H,19,20)/t15-,16+/m1/s1
InChIKeyUJIZHQLIQCYXKD-CVEARBPZSA-N
XLogP1.53
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(3-cyanophenyl)-N-(oxan-4-ylmethylsulfonyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(3-cyanophenyl)-N-(oxan-4-ylmethylsulfonyl)cyclopropane-1-carboxamide (CID 96824685) is trans-(1S,2S)-2-(3-cyanophenyl)-N-(oxan-4-ylmethylsulfonyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(3-cyanophenyl)-N-(oxan-4-ylmethylsulfonyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(3-cyanophenyl)-N-(oxan-4-ylmethylsulfonyl)cyclopropane-1-carboxamide is N#Cc1cccc([C@H]2C[C@@H]2C(=O)NS(=O)(=O)CC2CCOCC2)c1.
What is the InChIKey of trans-(1S,2S)-2-(3-cyanophenyl)-N-(oxan-4-ylmethylsulfonyl)cyclopropane-1-carboxamide?
The InChIKey is UJIZHQLIQCYXKD-CVEARBPZSA-N. The full InChI is InChI=1S/C17H20N2O4S/c18-10-13-2-1-3-14(8-13)15-9-16(15)17(20)19-24(21,22)11-12-4-6-23-7-5-12/h1-3,8,12,15-16H,4-7,9,11H2,(H,19,20)/t15-,16+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(3-cyanophenyl)-N-(oxan-4-ylmethylsulfonyl)cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(3-cyanophenyl)-N-(oxan-4-ylmethylsulfonyl)cyclopropane-1-carboxamide has a molecular weight of 348.42 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(3-cyanophenyl)-N-(oxan-4-ylmethylsulfonyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 96824685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).