trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide

C16H16ClFN2O3S — CID 59619433

IUPACtrans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide
SMILESN#CC1(NC(=O)[C@H]2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)CC1
InChIInChI=1S/C16H16ClFN2O3S/c17-13-8-11(18)2-4-14(13)24(22,23)12-3-1-10(7-12)15(21)20-16(9-19)5-6-16/h2,4,8,10,12H,1,3,5-7H2,(H,20,21)/t10-,12-/m0/s1
InChIKeyDAHKLZWAXLSXQR-JQWIXIFHSA-N
MW370.83 g/mol
LogP2.59
Rot. Bonds4

About trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide

trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide (PubChem CID 59619433) has the molecular formula C16H16ClFN2O3S and a molecular weight of 370.83 g/mol. Its IUPAC name is trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide
PubChem CID59619433
Molecular FormulaC16H16ClFN2O3S
Molecular Weight370.83 g/mol
Exact Mass370.06
IUPAC Nametrans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide
SMILESN#CC1(NC(=O)[C@H]2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)CC1
InChIInChI=1S/C16H16ClFN2O3S/c17-13-8-11(18)2-4-14(13)24(22,23)12-3-1-10(7-12)15(21)20-16(9-19)5-6-16/h2,4,8,10,12H,1,3,5-7H2,(H,20,21)/t10-,12-/m0/s1
InChIKeyDAHKLZWAXLSXQR-JQWIXIFHSA-N
XLogP2.59
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.83
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide
CID 59619297
(1R)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide
CID 90125781
cis-(1S,3R)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide
CID 59619443
trans-(1S,3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide
CID 59619222
(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[2-(5-chloro-3-fluoro-2-pyridinyl)azetidine-2-carbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 71680051
(1-cyanocyclopropyl)carbamic acid;2,4-dichloro-1-[(1R,3R)-3-methoxycyclopentyl]sulfonylbenzene
CID 90106430
4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 91423276
(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 59543749
(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 59543745
(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide
CID 160604856
trans-(1S,2S)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide
CID 70194544
N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-2-methoxycyclopentane-1-carboxamide
CID 75299609

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide (CID 59619433) is trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide is N#CC1(NC(=O)[C@H]2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)CC1.
What is the InChIKey of trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide?
The InChIKey is DAHKLZWAXLSXQR-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H16ClFN2O3S/c17-13-8-11(18)2-4-14(13)24(22,23)12-3-1-10(7-12)15(21)20-16(9-19)5-6-16/h2,4,8,10,12H,1,3,5-7H2,(H,20,21)/t10-,12-/m0/s1.
What are the key properties of trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide?
trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide has a molecular weight of 370.83 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 59619433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).