1-(2-chloroethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepane

C12H21ClN4O2S — CID 63397082

IUPAC1-(2-chloroethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepane
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCCN(CCCl)CC1
InChIInChI=1S/C12H21ClN4O2S/c1-10-12(11(2)15-14-10)20(18,19)17-6-3-5-16(7-4-13)8-9-17/h3-9H2,1-2H3,(H,14,15)
InChIKeyAWMCBCLOLKQJCJ-UHFFFAOYSA-N
MW320.85 g/mol
LogP0.96
Rot. Bonds4

About 1-(2-chloroethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepane

1-(2-chloroethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepane (PubChem CID 63397082) has the molecular formula C12H21ClN4O2S and a molecular weight of 320.85 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepane
PubChem CID63397082
Molecular FormulaC12H21ClN4O2S
Molecular Weight320.85 g/mol
Exact Mass320.11
IUPAC Name1-(2-chloroethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepane
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCCN(CCCl)CC1
InChIInChI=1S/C12H21ClN4O2S/c1-10-12(11(2)15-14-10)20(18,19)17-6-3-5-16(7-4-13)8-9-17/h3-9H2,1-2H3,(H,14,15)
InChIKeyAWMCBCLOLKQJCJ-UHFFFAOYSA-N
XLogP0.96
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane
CID 60960310
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methyl-1,4-diazepane
CID 16768219
3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrazole
CID 4736860
2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]acetonitrile
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1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylsulfonylpiperazine
CID 60700150
1-[3-(4-chlorophenyl)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 110414132
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 110398726
4-[(4-chlorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
CID 86704291
1-(2,6-dichlorophenyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 113080467
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[3-(3-fluorophenyl)propyl]piperazine
CID 110413563
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110810544
2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-1-phenylethanone
CID 110366309

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepane (CID 63397082) is 1-(2-chloroethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepane is Cc1n[nH]c(C)c1S(=O)(=O)N1CCCN(CCCl)CC1.
What is the InChIKey of 1-(2-chloroethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepane?
The InChIKey is AWMCBCLOLKQJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN4O2S/c1-10-12(11(2)15-14-10)20(18,19)17-6-3-5-16(7-4-13)8-9-17/h3-9H2,1-2H3,(H,14,15).
What are the key properties of 1-(2-chloroethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepane?
1-(2-chloroethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepane has a molecular weight of 320.85 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepane is sourced from PubChem (CID 63397082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).