1-anthracen-9-ylsulfonyl-1,4-diazepane;hydrochloride

C19H21ClN2O2S — CID 19826009

IUPAC1-anthracen-9-ylsulfonyl-1,4-diazepane;hydrochloride
SMILESCl.O=S(=O)(c1c2ccccc2cc2ccccc12)N1CCCNCC1
InChIInChI=1S/C19H20N2O2S.ClH/c22-24(23,21-12-5-10-20-11-13-21)19-17-8-3-1-6-15(17)14-16-7-2-4-9-18(16)19;/h1-4,6-9,14,20H,5,10-13H2;1H
InChIKeyVNVNKKGBGVCCMK-UHFFFAOYSA-N
MW376.91 g/mol
LogP3.40
Rot. Bonds2

About 1-anthracen-9-ylsulfonyl-1,4-diazepane;hydrochloride

1-anthracen-9-ylsulfonyl-1,4-diazepane;hydrochloride (PubChem CID 19826009) has the molecular formula C19H21ClN2O2S and a molecular weight of 376.91 g/mol. Its IUPAC name is 1-anthracen-9-ylsulfonyl-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-anthracen-9-ylsulfonyl-1,4-diazepane;hydrochloride
PubChem CID19826009
Molecular FormulaC19H21ClN2O2S
Molecular Weight376.91 g/mol
Exact Mass376.10
IUPAC Name1-anthracen-9-ylsulfonyl-1,4-diazepane;hydrochloride
SMILESCl.O=S(=O)(c1c2ccccc2cc2ccccc12)N1CCCNCC1
InChIInChI=1S/C19H20N2O2S.ClH/c22-24(23,21-12-5-10-20-11-13-21)19-17-8-3-1-6-15(17)14-16-7-2-4-9-18(16)19;/h1-4,6-9,14,20H,5,10-13H2;1H
InChIKeyVNVNKKGBGVCCMK-UHFFFAOYSA-N
XLogP3.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-anthracen-9-ylsulfonyl-1,4-diazepane;hydrochloride?
The IUPAC name of 1-anthracen-9-ylsulfonyl-1,4-diazepane;hydrochloride (CID 19826009) is 1-anthracen-9-ylsulfonyl-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-anthracen-9-ylsulfonyl-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-anthracen-9-ylsulfonyl-1,4-diazepane;hydrochloride is Cl.O=S(=O)(c1c2ccccc2cc2ccccc12)N1CCCNCC1.
What is the InChIKey of 1-anthracen-9-ylsulfonyl-1,4-diazepane;hydrochloride?
The InChIKey is VNVNKKGBGVCCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S.ClH/c22-24(23,21-12-5-10-20-11-13-21)19-17-8-3-1-6-15(17)14-16-7-2-4-9-18(16)19;/h1-4,6-9,14,20H,5,10-13H2;1H.
What are the key properties of 1-anthracen-9-ylsulfonyl-1,4-diazepane;hydrochloride?
1-anthracen-9-ylsulfonyl-1,4-diazepane;hydrochloride has a molecular weight of 376.91 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-9-ylsulfonyl-1,4-diazepane;hydrochloride is sourced from PubChem (CID 19826009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).