2-methyl-5-pyrazol-1-yl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzenesulfonamide

C20H22N4O3S — CID 135087684

IUPAC2-methyl-5-pyrazol-1-yl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzenesulfonamide
SMILESCc1ccc(-n2cccn2)cc1S(=O)(=O)N[C@@H]1COC[C@H]1Cc1ccncc1
InChIInChI=1S/C20H22N4O3S/c1-15-3-4-18(24-10-2-7-22-24)12-20(15)28(25,26)23-19-14-27-13-17(19)11-16-5-8-21-9-6-16/h2-10,12,17,19,23H,11,13-14H2,1H3/t17-,19-/m1/s1
InChIKeyFKZQQKCUQBHODQ-IEBWSBKVSA-N
MW398.49 g/mol
LogP2.11
Rot. Bonds6

About 2-methyl-5-pyrazol-1-yl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzenesulfonamide

2-methyl-5-pyrazol-1-yl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzenesulfonamide (PubChem CID 135087684) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-methyl-5-pyrazol-1-yl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-pyrazol-1-yl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzenesulfonamide
PubChem CID135087684
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name2-methyl-5-pyrazol-1-yl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzenesulfonamide
SMILESCc1ccc(-n2cccn2)cc1S(=O)(=O)N[C@@H]1COC[C@H]1Cc1ccncc1
InChIInChI=1S/C20H22N4O3S/c1-15-3-4-18(24-10-2-7-22-24)12-20(15)28(25,26)23-19-14-27-13-17(19)11-16-5-8-21-9-6-16/h2-10,12,17,19,23H,11,13-14H2,1H3/t17-,19-/m1/s1
InChIKeyFKZQQKCUQBHODQ-IEBWSBKVSA-N
XLogP2.11
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-pyrazol-1-yl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzenesulfonamide?
The IUPAC name of 2-methyl-5-pyrazol-1-yl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzenesulfonamide (CID 135087684) is 2-methyl-5-pyrazol-1-yl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-pyrazol-1-yl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzenesulfonamide?
The canonical SMILES for 2-methyl-5-pyrazol-1-yl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzenesulfonamide is Cc1ccc(-n2cccn2)cc1S(=O)(=O)N[C@@H]1COC[C@H]1Cc1ccncc1.
What is the InChIKey of 2-methyl-5-pyrazol-1-yl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzenesulfonamide?
The InChIKey is FKZQQKCUQBHODQ-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-15-3-4-18(24-10-2-7-22-24)12-20(15)28(25,26)23-19-14-27-13-17(19)11-16-5-8-21-9-6-16/h2-10,12,17,19,23H,11,13-14H2,1H3/t17-,19-/m1/s1.
What are the key properties of 2-methyl-5-pyrazol-1-yl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzenesulfonamide?
2-methyl-5-pyrazol-1-yl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzenesulfonamide has a molecular weight of 398.49 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-pyrazol-1-yl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzenesulfonamide is sourced from PubChem (CID 135087684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).