(2S)-N-but-2-ynyl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide

C16H18N4O3S — CID 171442835

IUPAC(2S)-N-but-2-ynyl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide
SMILESCC#CCNC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(C)cc2cn[nH]c12
InChIInChI=1S/C16H18N4O3S/c1-3-4-6-17-16(21)13-5-7-20(13)24(22,23)14-9-11(2)8-12-10-18-19-15(12)14/h8-10,13H,5-7H2,1-2H3,(H,17,21)(H,18,19)/t13-/m0/s1
InChIKeyUXNQLRJCOKNMRO-ZDUSSCGKSA-N
MW346.41 g/mol
LogP0.77
Rot. Bonds4

About (2S)-N-but-2-ynyl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide

(2S)-N-but-2-ynyl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide (PubChem CID 171442835) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is (2S)-N-but-2-ynyl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-but-2-ynyl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide
PubChem CID171442835
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name(2S)-N-but-2-ynyl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide
SMILESCC#CCNC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(C)cc2cn[nH]c12
InChIInChI=1S/C16H18N4O3S/c1-3-4-6-17-16(21)13-5-7-20(13)24(22,23)14-9-11(2)8-12-10-18-19-15(12)14/h8-10,13H,5-7H2,1-2H3,(H,17,21)(H,18,19)/t13-/m0/s1
InChIKeyUXNQLRJCOKNMRO-ZDUSSCGKSA-N
XLogP0.77
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-cyanophenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide
CID 171395599
(2S)-N-isoquinolin-7-yl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide
CID 171442846
1-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-quinolin-7-ylazetidine-2-carboxamide
CID 171395425
(2S)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-2-carboxamide
CID 171442826
(2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxylic acid
CID 164573728
(2S)-1-[(5-methyl-1H-indol-7-yl)sulfonyl]-N-[(3R)-oxan-3-yl]azetidine-2-carboxamide
CID 175761622
(2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]-N-[4-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide
CID 171442869
2-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid
CID 119171222
1-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-[4-(oxetan-3-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]piperidine-3-carboxamide
CID 164573603
5-[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylic acid
CID 60950937
4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-N-propylmorpholine-3-carboxamide
CID 83104985
(2R)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2,4,5-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 50829125

Frequently Asked Questions

What is the IUPAC name of (2S)-N-but-2-ynyl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide?
The IUPAC name of (2S)-N-but-2-ynyl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide (CID 171442835) is (2S)-N-but-2-ynyl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide.
What is the SMILES notation for (2S)-N-but-2-ynyl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide?
The canonical SMILES for (2S)-N-but-2-ynyl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide is CC#CCNC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(C)cc2cn[nH]c12.
What is the InChIKey of (2S)-N-but-2-ynyl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide?
The InChIKey is UXNQLRJCOKNMRO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-3-4-6-17-16(21)13-5-7-20(13)24(22,23)14-9-11(2)8-12-10-18-19-15(12)14/h8-10,13H,5-7H2,1-2H3,(H,17,21)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-N-but-2-ynyl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide?
(2S)-N-but-2-ynyl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-but-2-ynyl-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide is sourced from PubChem (CID 171442835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).