3-fluoro-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide

C17H23FN4O2S — CID 70708262

IUPAC3-fluoro-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide
SMILESCCCN1CCCn2nc(CNS(=O)(=O)c3cccc(F)c3)cc2C1
InChIInChI=1S/C17H23FN4O2S/c1-2-7-21-8-4-9-22-16(13-21)11-15(20-22)12-19-25(23,24)17-6-3-5-14(18)10-17/h3,5-6,10-11,19H,2,4,7-9,12-13H2,1H3
InChIKeyPVRGXVCKIJORBU-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.12
Rot. Bonds6

About 3-fluoro-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide

3-fluoro-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide (PubChem CID 70708262) has the molecular formula C17H23FN4O2S and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-fluoro-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide
PubChem CID70708262
Molecular FormulaC17H23FN4O2S
Molecular Weight366.46 g/mol
Exact Mass366.15
IUPAC Name3-fluoro-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide
SMILESCCCN1CCCn2nc(CNS(=O)(=O)c3cccc(F)c3)cc2C1
InChIInChI=1S/C17H23FN4O2S/c1-2-7-21-8-4-9-22-16(13-21)11-15(20-22)12-19-25(23,24)17-6-3-5-14(18)10-17/h3,5-6,10-11,19H,2,4,7-9,12-13H2,1H3
InChIKeyPVRGXVCKIJORBU-UHFFFAOYSA-N
XLogP2.12
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl)benzenesulfonamide
CID 6499782
4-{[4-(4-Fluorophenyl)piperazinyl]sulfonyl}-1,3-dimethylpyrazole
CID 6469600
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]benzenesulfonamide
CID 6499781
1-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-fluorophenyl)piperazine
CID 6465735
N-(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-benzenesulfonamide
CID 1090946
2-fluoro-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzene-1-sulfonamide
CID 3416873
N-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline
CID 44444313
N-(3-fluorophenyl)-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide
CID 53621658
3-cyano-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide
CID 70738414
4-fluoro-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide
CID 70755980
N-{[5-(3-fluoro-5-methylbenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
CID 70758549
N-{[5-(3-vinylbenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
CID 70769571

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide (CID 70708262) is 3-fluoro-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide is CCCN1CCCn2nc(CNS(=O)(=O)c3cccc(F)c3)cc2C1.
What is the InChIKey of 3-fluoro-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide?
The InChIKey is PVRGXVCKIJORBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2S/c1-2-7-21-8-4-9-22-16(13-21)11-15(20-22)12-19-25(23,24)17-6-3-5-14(18)10-17/h3,5-6,10-11,19H,2,4,7-9,12-13H2,1H3.
What are the key properties of 3-fluoro-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide?
3-fluoro-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide has a molecular weight of 366.46 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 70708262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).