1-(2-chloroethyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane

C11H19ClN4O2S — CID 63397408

IUPAC1-(2-chloroethyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
SMILESCn1cc(S(=O)(=O)N2CCCN(CCCl)CC2)cn1
InChIInChI=1S/C11H19ClN4O2S/c1-14-10-11(9-13-14)19(17,18)16-5-2-4-15(6-3-12)7-8-16/h9-10H,2-8H2,1H3
InChIKeyXWGNCGQNCYFBRS-UHFFFAOYSA-N
MW306.82 g/mol
LogP0.36
Rot. Bonds4

About 1-(2-chloroethyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane

1-(2-chloroethyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane (PubChem CID 63397408) has the molecular formula C11H19ClN4O2S and a molecular weight of 306.82 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
PubChem CID63397408
Molecular FormulaC11H19ClN4O2S
Molecular Weight306.82 g/mol
Exact Mass306.09
IUPAC Name1-(2-chloroethyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
SMILESCn1cc(S(=O)(=O)N2CCCN(CCCl)CC2)cn1
InChIInChI=1S/C11H19ClN4O2S/c1-14-10-11(9-13-14)19(17,18)16-5-2-4-15(6-3-12)7-8-16/h9-10H,2-8H2,1H3
InChIKeyXWGNCGQNCYFBRS-UHFFFAOYSA-N
XLogP0.36
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane (CID 63397408) is 1-(2-chloroethyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane is Cn1cc(S(=O)(=O)N2CCCN(CCCl)CC2)cn1.
What is the InChIKey of 1-(2-chloroethyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The InChIKey is XWGNCGQNCYFBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN4O2S/c1-14-10-11(9-13-14)19(17,18)16-5-2-4-15(6-3-12)7-8-16/h9-10H,2-8H2,1H3.
What are the key properties of 1-(2-chloroethyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
1-(2-chloroethyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane has a molecular weight of 306.82 g/mol, XLogP of 0.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 63397408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).