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

C19H19ClN4O3S — CID 59619222

IUPACtrans-(1S,3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide
SMILESN#CC1(NC(=O)[C@H]2CC[C@H](S(=O)(=O)c3ccc(-n4cccn4)cc3Cl)C2)CC1
InChIInChI=1S/C19H19ClN4O3S/c20-16-11-14(24-9-1-8-22-24)3-5-17(16)28(26,27)15-4-2-13(10-15)18(25)23-19(12-21)6-7-19/h1,3,5,8-9,11,13,15H,2,4,6-7,10H2,(H,23,25)/t13-,15-/m0/s1
InChIKeyABGIYIBRNHJITJ-ZFWWWQNUSA-N
MW418.91 g/mol
LogP2.64
Rot. Bonds5

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

trans-(1S,3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide (PubChem CID 59619222) has the molecular formula C19H19ClN4O3S and a molecular weight of 418.91 g/mol. Its IUPAC name is trans-(1S,3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide
PubChem CID59619222
Molecular FormulaC19H19ClN4O3S
Molecular Weight418.91 g/mol
Exact Mass418.09
IUPAC Nametrans-(1S,3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide
SMILESN#CC1(NC(=O)[C@H]2CC[C@H](S(=O)(=O)c3ccc(-n4cccn4)cc3Cl)C2)CC1
InChIInChI=1S/C19H19ClN4O3S/c20-16-11-14(24-9-1-8-22-24)3-5-17(16)28(26,27)15-4-2-13(10-15)18(25)23-19(12-21)6-7-19/h1,3,5,8-9,11,13,15H,2,4,6-7,10H2,(H,23,25)/t13-,15-/m0/s1
InChIKeyABGIYIBRNHJITJ-ZFWWWQNUSA-N
XLogP2.64
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide (CID 59619222) is trans-(1S,3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide is N#CC1(NC(=O)[C@H]2CC[C@H](S(=O)(=O)c3ccc(-n4cccn4)cc3Cl)C2)CC1.
What is the InChIKey of trans-(1S,3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide?
The InChIKey is ABGIYIBRNHJITJ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C19H19ClN4O3S/c20-16-11-14(24-9-1-8-22-24)3-5-17(16)28(26,27)15-4-2-13(10-15)18(25)23-19(12-21)6-7-19/h1,3,5,8-9,11,13,15H,2,4,6-7,10H2,(H,23,25)/t13-,15-/m0/s1.
What are the key properties of trans-(1S,3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide?
trans-(1S,3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide has a molecular weight of 418.91 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 59619222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).