4-cyano-2-methyl-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]benzenesulfonamide

C16H18N4O3S — CID 128975404

IUPAC4-cyano-2-methyl-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]benzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)N[C@H]1CCO[C@@H]1c1ccnn1C
InChIInChI=1S/C16H18N4O3S/c1-11-9-12(10-17)3-4-15(11)24(21,22)19-13-6-8-23-16(13)14-5-7-18-20(14)2/h3-5,7,9,13,16,19H,6,8H2,1-2H3/t13-,16-/m0/s1
InChIKeyVLQWBIKNEDVBPR-BBRMVZONSA-N
MW346.41 g/mol
LogP1.41
Rot. Bonds4

About 4-cyano-2-methyl-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]benzenesulfonamide

4-cyano-2-methyl-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]benzenesulfonamide (PubChem CID 128975404) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 4-cyano-2-methyl-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-2-methyl-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]benzenesulfonamide
PubChem CID128975404
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name4-cyano-2-methyl-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]benzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)N[C@H]1CCO[C@@H]1c1ccnn1C
InChIInChI=1S/C16H18N4O3S/c1-11-9-12(10-17)3-4-15(11)24(21,22)19-13-6-8-23-16(13)14-5-7-18-20(14)2/h3-5,7,9,13,16,19H,6,8H2,1-2H3/t13-,16-/m0/s1
InChIKeyVLQWBIKNEDVBPR-BBRMVZONSA-N
XLogP1.41
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-methyl-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]benzenesulfonamide?
The IUPAC name of 4-cyano-2-methyl-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]benzenesulfonamide (CID 128975404) is 4-cyano-2-methyl-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-2-methyl-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]benzenesulfonamide?
The canonical SMILES for 4-cyano-2-methyl-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]benzenesulfonamide is Cc1cc(C#N)ccc1S(=O)(=O)N[C@H]1CCO[C@@H]1c1ccnn1C.
What is the InChIKey of 4-cyano-2-methyl-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]benzenesulfonamide?
The InChIKey is VLQWBIKNEDVBPR-BBRMVZONSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-11-9-12(10-17)3-4-15(11)24(21,22)19-13-6-8-23-16(13)14-5-7-18-20(14)2/h3-5,7,9,13,16,19H,6,8H2,1-2H3/t13-,16-/m0/s1.
What are the key properties of 4-cyano-2-methyl-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]benzenesulfonamide?
4-cyano-2-methyl-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]benzenesulfonamide has a molecular weight of 346.41 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-methyl-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]benzenesulfonamide is sourced from PubChem (CID 128975404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).