1-(4-chlorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride

C18H26Cl2N4O2S — CID 71790609

IUPAC1-(4-chlorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride
SMILESCc1cc(C)n(CCN2CCCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1.Cl
InChIInChI=1S/C18H25ClN4O2S.ClH/c1-15-14-16(2)23(20-15)13-11-21-8-3-9-22(12-10-21)26(24,25)18-6-4-17(19)5-7-18;/h4-7,14H,3,8-13H2,1-2H3;1H
InChIKeyZMCNDCXMVMDLLS-UHFFFAOYSA-N
MW433.41 g/mol
LogP2.97
Rot. Bonds5

About 1-(4-chlorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride

1-(4-chlorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride (PubChem CID 71790609) has the molecular formula C18H26Cl2N4O2S and a molecular weight of 433.41 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride
PubChem CID71790609
Molecular FormulaC18H26Cl2N4O2S
Molecular Weight433.41 g/mol
Exact Mass432.12
IUPAC Name1-(4-chlorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride
SMILESCc1cc(C)n(CCN2CCCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1.Cl
InChIInChI=1S/C18H25ClN4O2S.ClH/c1-15-14-16(2)23(20-15)13-11-21-8-3-9-22(12-10-21)26(24,25)18-6-4-17(19)5-7-18;/h4-7,14H,3,8-13H2,1-2H3;1H
InChIKeyZMCNDCXMVMDLLS-UHFFFAOYSA-N
XLogP2.97
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride
CID 71790611
1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]-1,4-diazepane
CID 71790626
1-(4-chlorophenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine
CID 167780338
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 30659870
1-(4-chlorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 110799587
2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63310097
1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 122529896
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 30954787
2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol
CID 103833928
[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 71790579
(4-tert-butylphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 71790581
(3-chlorophenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 52907382

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride (CID 71790609) is 1-(4-chlorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride is Cc1cc(C)n(CCN2CCCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1.Cl.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride?
The InChIKey is ZMCNDCXMVMDLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O2S.ClH/c1-15-14-16(2)23(20-15)13-11-21-8-3-9-22(12-10-21)26(24,25)18-6-4-17(19)5-7-18;/h4-7,14H,3,8-13H2,1-2H3;1H.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride?
1-(4-chlorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride has a molecular weight of 433.41 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepane;hydrochloride is sourced from PubChem (CID 71790609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).