N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-(4-fluorophenyl)sulfonylazetidine-3-carboxamide

C17H21FN4O3S — CID 92633137

IUPACN-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-(4-fluorophenyl)sulfonylazetidine-3-carboxamide
SMILESCc1c([C@H](C)NC(=O)C2CN(S(=O)(=O)c3ccc(F)cc3)C2)cnn1C
InChIInChI=1S/C17H21FN4O3S/c1-11(16-8-19-21(3)12(16)2)20-17(23)13-9-22(10-13)26(24,25)15-6-4-14(18)5-7-15/h4-8,11,13H,9-10H2,1-3H3,(H,20,23)/t11-/m0/s1
InChIKeyXEDPRCKMIYXJHT-NSHDSACASA-N
MW380.45 g/mol
LogP1.37
Rot. Bonds5

About N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-(4-fluorophenyl)sulfonylazetidine-3-carboxamide

N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-(4-fluorophenyl)sulfonylazetidine-3-carboxamide (PubChem CID 92633137) has the molecular formula C17H21FN4O3S and a molecular weight of 380.45 g/mol. Its IUPAC name is N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-(4-fluorophenyl)sulfonylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-(4-fluorophenyl)sulfonylazetidine-3-carboxamide
PubChem CID92633137
Molecular FormulaC17H21FN4O3S
Molecular Weight380.45 g/mol
Exact Mass380.13
IUPAC NameN-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-(4-fluorophenyl)sulfonylazetidine-3-carboxamide
SMILESCc1c([C@H](C)NC(=O)C2CN(S(=O)(=O)c3ccc(F)cc3)C2)cnn1C
InChIInChI=1S/C17H21FN4O3S/c1-11(16-8-19-21(3)12(16)2)20-17(23)13-9-22(10-13)26(24,25)15-6-4-14(18)5-7-15/h4-8,11,13H,9-10H2,1-3H3,(H,20,23)/t11-/m0/s1
InChIKeyXEDPRCKMIYXJHT-NSHDSACASA-N
XLogP1.37
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-(4-fluorophenyl)sulfonylazetidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-(4-fluorophenyl)sulfonylazetidine-3-carboxamide (CID 92633137) is N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-(4-fluorophenyl)sulfonylazetidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-(4-fluorophenyl)sulfonylazetidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-(4-fluorophenyl)sulfonylazetidine-3-carboxamide is Cc1c([C@H](C)NC(=O)C2CN(S(=O)(=O)c3ccc(F)cc3)C2)cnn1C.
What is the InChIKey of N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-(4-fluorophenyl)sulfonylazetidine-3-carboxamide?
The InChIKey is XEDPRCKMIYXJHT-NSHDSACASA-N. The full InChI is InChI=1S/C17H21FN4O3S/c1-11(16-8-19-21(3)12(16)2)20-17(23)13-9-22(10-13)26(24,25)15-6-4-14(18)5-7-15/h4-8,11,13H,9-10H2,1-3H3,(H,20,23)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-(4-fluorophenyl)sulfonylazetidine-3-carboxamide?
N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-(4-fluorophenyl)sulfonylazetidine-3-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-(4-fluorophenyl)sulfonylazetidine-3-carboxamide is sourced from PubChem (CID 92633137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).