(2S,6S)-N-(cyanomethyl)-3-[(4-fluorophenyl)sulfonylmethyl]bicyclo[4.1.0]heptane-2-carboxamide

C17H19FN2O3S — CID 91154056

IUPAC(2S,6S)-N-(cyanomethyl)-3-[(4-fluorophenyl)sulfonylmethyl]bicyclo[4.1.0]heptane-2-carboxamide
SMILESN#CCNC(=O)[C@@H]1C(CS(=O)(=O)c2ccc(F)cc2)CC[C@H]2CC21
InChIInChI=1S/C17H19FN2O3S/c18-13-3-5-14(6-4-13)24(22,23)10-12-2-1-11-9-15(11)16(12)17(21)20-8-7-19/h3-6,11-12,15-16H,1-2,8-10H2,(H,20,21)/t11-,12?,15?,16+/m0/s1
InChIKeyWZYZVJVPSSBKDG-XHBWPWANSA-N
MW350.42 g/mol
LogP1.90
Rot. Bonds5

About (2S,6S)-N-(cyanomethyl)-3-[(4-fluorophenyl)sulfonylmethyl]bicyclo[4.1.0]heptane-2-carboxamide

(2S,6S)-N-(cyanomethyl)-3-[(4-fluorophenyl)sulfonylmethyl]bicyclo[4.1.0]heptane-2-carboxamide (PubChem CID 91154056) has the molecular formula C17H19FN2O3S and a molecular weight of 350.42 g/mol. Its IUPAC name is (2S,6S)-N-(cyanomethyl)-3-[(4-fluorophenyl)sulfonylmethyl]bicyclo[4.1.0]heptane-2-carboxamide.

Molecular Properties

Compound Name(2S,6S)-N-(cyanomethyl)-3-[(4-fluorophenyl)sulfonylmethyl]bicyclo[4.1.0]heptane-2-carboxamide
PubChem CID91154056
Molecular FormulaC17H19FN2O3S
Molecular Weight350.42 g/mol
Exact Mass350.11
IUPAC Name(2S,6S)-N-(cyanomethyl)-3-[(4-fluorophenyl)sulfonylmethyl]bicyclo[4.1.0]heptane-2-carboxamide
SMILESN#CCNC(=O)[C@@H]1C(CS(=O)(=O)c2ccc(F)cc2)CC[C@H]2CC21
InChIInChI=1S/C17H19FN2O3S/c18-13-3-5-14(6-4-13)24(22,23)10-12-2-1-11-9-15(11)16(12)17(21)20-8-7-19/h3-6,11-12,15-16H,1-2,8-10H2,(H,20,21)/t11-,12?,15?,16+/m0/s1
InChIKeyWZYZVJVPSSBKDG-XHBWPWANSA-N
XLogP1.90
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

(1R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexane-1-carboxamide
CID 87700590
cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclopentane-1-carboxamide
CID 87700139
cis-(1R,2R)-2-[(4-chlorophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 87700578
N-(cyanomethyl)-2-(pyridin-4-ylsulfonylmethyl)cyclohexane-1-carboxamide
CID 85064032
cis-(1R,2R)-N-(cyanomethyl)-2-[[4-(4-methylpiperazin-1-yl)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide
CID 87700231
2-[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfonyl]phenyl]sulfanylethyl methanesulfonate
CID 87700500
2-[(4-fluorophenyl)sulfonylmethyl]azetidine
CID 115071066
3-(4-fluorophenyl)sulfonylpropanenitrile
CID 4739600
2-[(1S,2R)-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]acetonitrile
CID 131848305
(1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-[(4-fluorophenoxy)methyl]cyclopentane-1-carboxamide
CID 59619469
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 59543606
[4-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]methanamine;hydrochloride
CID 166176148

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-N-(cyanomethyl)-3-[(4-fluorophenyl)sulfonylmethyl]bicyclo[4.1.0]heptane-2-carboxamide?
The IUPAC name of (2S,6S)-N-(cyanomethyl)-3-[(4-fluorophenyl)sulfonylmethyl]bicyclo[4.1.0]heptane-2-carboxamide (CID 91154056) is (2S,6S)-N-(cyanomethyl)-3-[(4-fluorophenyl)sulfonylmethyl]bicyclo[4.1.0]heptane-2-carboxamide.
What is the SMILES notation for (2S,6S)-N-(cyanomethyl)-3-[(4-fluorophenyl)sulfonylmethyl]bicyclo[4.1.0]heptane-2-carboxamide?
The canonical SMILES for (2S,6S)-N-(cyanomethyl)-3-[(4-fluorophenyl)sulfonylmethyl]bicyclo[4.1.0]heptane-2-carboxamide is N#CCNC(=O)[C@@H]1C(CS(=O)(=O)c2ccc(F)cc2)CC[C@H]2CC21.
What is the InChIKey of (2S,6S)-N-(cyanomethyl)-3-[(4-fluorophenyl)sulfonylmethyl]bicyclo[4.1.0]heptane-2-carboxamide?
The InChIKey is WZYZVJVPSSBKDG-XHBWPWANSA-N. The full InChI is InChI=1S/C17H19FN2O3S/c18-13-3-5-14(6-4-13)24(22,23)10-12-2-1-11-9-15(11)16(12)17(21)20-8-7-19/h3-6,11-12,15-16H,1-2,8-10H2,(H,20,21)/t11-,12?,15?,16+/m0/s1.
What are the key properties of (2S,6S)-N-(cyanomethyl)-3-[(4-fluorophenyl)sulfonylmethyl]bicyclo[4.1.0]heptane-2-carboxamide?
(2S,6S)-N-(cyanomethyl)-3-[(4-fluorophenyl)sulfonylmethyl]bicyclo[4.1.0]heptane-2-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-N-(cyanomethyl)-3-[(4-fluorophenyl)sulfonylmethyl]bicyclo[4.1.0]heptane-2-carboxamide is sourced from PubChem (CID 91154056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).