1-(1-phenylpyrazol-4-yl)sulfonyl-1,4-diazepane;hydrochloride

C14H19ClN4O2S — CID 119963609

IUPAC1-(1-phenylpyrazol-4-yl)sulfonyl-1,4-diazepane;hydrochloride
SMILESCl.O=S(=O)(c1cnn(-c2ccccc2)c1)N1CCCNCC1
InChIInChI=1S/C14H18N4O2S.ClH/c19-21(20,17-9-4-7-15-8-10-17)14-11-16-18(12-14)13-5-2-1-3-6-13;/h1-3,5-6,11-12,15H,4,7-10H2;1H
InChIKeyDEFLAYVCPBOMLM-UHFFFAOYSA-N
MW342.85 g/mol
LogP1.28
Rot. Bonds3

About 1-(1-phenylpyrazol-4-yl)sulfonyl-1,4-diazepane;hydrochloride

1-(1-phenylpyrazol-4-yl)sulfonyl-1,4-diazepane;hydrochloride (PubChem CID 119963609) has the molecular formula C14H19ClN4O2S and a molecular weight of 342.85 g/mol. Its IUPAC name is 1-(1-phenylpyrazol-4-yl)sulfonyl-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-(1-phenylpyrazol-4-yl)sulfonyl-1,4-diazepane;hydrochloride
PubChem CID119963609
Molecular FormulaC14H19ClN4O2S
Molecular Weight342.85 g/mol
Exact Mass342.09
IUPAC Name1-(1-phenylpyrazol-4-yl)sulfonyl-1,4-diazepane;hydrochloride
SMILESCl.O=S(=O)(c1cnn(-c2ccccc2)c1)N1CCCNCC1
InChIInChI=1S/C14H18N4O2S.ClH/c19-21(20,17-9-4-7-15-8-10-17)14-11-16-18(12-14)13-5-2-1-3-6-13;/h1-3,5-6,11-12,15H,4,7-10H2;1H
InChIKeyDEFLAYVCPBOMLM-UHFFFAOYSA-N
XLogP1.28
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-(1-phenylpyrazol-4-yl)sulfonylpiperidin-4-amine;hydrochloride
CID 119980335
1-(4-phenylphenyl)sulfonyl-1,4-diazepane
CID 119963549
(3R)-1-(1-phenylpyrazol-4-yl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962892
1,4-diazepan-1-yl-(1-phenylpyrazol-4-yl)methanone
CID 28742263
N-(cyclopropylmethyl)-1-(1-phenylpyrazol-4-yl)sulfonylpiperidin-4-amine;hydrochloride
CID 119987915
1-(3-phenylphenyl)sulfonyl-1,4-diazepane
CID 120999353
3,3-dimethyl-1-(1-phenylpyrazol-4-yl)sulfonylpiperidin-4-amine;hydrochloride
CID 120779609
1-pyridin-2-ylsulfonyl-1,4-diazepane
CID 86784566
(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylpyrazol-4-yl)sulfonylpiperidine
CID 97330595
2-(1-phenylpyrazol-4-yl)-1-piperazin-1-ylethanone
CID 119400257
3-methyl-1-[1-(4-methylphenyl)pyrazol-4-yl]sulfonylpiperazine;hydrochloride
CID 119981903
1-(2-bromophenyl)sulfonyl-1,4-diazepane
CID 28973443

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylpyrazol-4-yl)sulfonyl-1,4-diazepane;hydrochloride?
The IUPAC name of 1-(1-phenylpyrazol-4-yl)sulfonyl-1,4-diazepane;hydrochloride (CID 119963609) is 1-(1-phenylpyrazol-4-yl)sulfonyl-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-(1-phenylpyrazol-4-yl)sulfonyl-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-(1-phenylpyrazol-4-yl)sulfonyl-1,4-diazepane;hydrochloride is Cl.O=S(=O)(c1cnn(-c2ccccc2)c1)N1CCCNCC1.
What is the InChIKey of 1-(1-phenylpyrazol-4-yl)sulfonyl-1,4-diazepane;hydrochloride?
The InChIKey is DEFLAYVCPBOMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S.ClH/c19-21(20,17-9-4-7-15-8-10-17)14-11-16-18(12-14)13-5-2-1-3-6-13;/h1-3,5-6,11-12,15H,4,7-10H2;1H.
What are the key properties of 1-(1-phenylpyrazol-4-yl)sulfonyl-1,4-diazepane;hydrochloride?
1-(1-phenylpyrazol-4-yl)sulfonyl-1,4-diazepane;hydrochloride has a molecular weight of 342.85 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylpyrazol-4-yl)sulfonyl-1,4-diazepane;hydrochloride is sourced from PubChem (CID 119963609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).