9-methyl-5-thiophen-3-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride

C18H19ClN2O2S2 — CID 67085227

IUPAC9-methyl-5-thiophen-3-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
SMILESCl.Cn1c2c(c3cc(S(=O)(=O)c4ccsc4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C18H18N2O2S2.ClH/c1-20-16-5-3-12(24(21,22)13-6-7-23-10-13)9-14(16)18-15-4-2-11(19-15)8-17(18)20;/h3,5-7,9-11,15,19H,2,4,8H2,1H3;1H
InChIKeyJEJZYRHTGFVPOL-UHFFFAOYSA-N
MW394.95 g/mol
LogP3.84
Rot. Bonds2

About 9-methyl-5-thiophen-3-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride

9-methyl-5-thiophen-3-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride (PubChem CID 67085227) has the molecular formula C18H19ClN2O2S2 and a molecular weight of 394.95 g/mol. Its IUPAC name is 9-methyl-5-thiophen-3-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride.

Molecular Properties

Compound Name9-methyl-5-thiophen-3-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
PubChem CID67085227
Molecular FormulaC18H19ClN2O2S2
Molecular Weight394.95 g/mol
Exact Mass394.06
IUPAC Name9-methyl-5-thiophen-3-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
SMILESCl.Cn1c2c(c3cc(S(=O)(=O)c4ccsc4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C18H18N2O2S2.ClH/c1-20-16-5-3-12(24(21,22)13-6-7-23-10-13)9-14(16)18-15-4-2-11(19-15)8-17(18)20;/h3,5-7,9-11,15,19H,2,4,8H2,1H3;1H
InChIKeyJEJZYRHTGFVPOL-UHFFFAOYSA-N
XLogP3.84
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.95
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-5-thiophen-3-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride?
The IUPAC name of 9-methyl-5-thiophen-3-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride (CID 67085227) is 9-methyl-5-thiophen-3-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride.
What is the SMILES notation for 9-methyl-5-thiophen-3-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride?
The canonical SMILES for 9-methyl-5-thiophen-3-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride is Cl.Cn1c2c(c3cc(S(=O)(=O)c4ccsc4)ccc31)C1CCC(C2)N1.
What is the InChIKey of 9-methyl-5-thiophen-3-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride?
The InChIKey is JEJZYRHTGFVPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S2.ClH/c1-20-16-5-3-12(24(21,22)13-6-7-23-10-13)9-14(16)18-15-4-2-11(19-15)8-17(18)20;/h3,5-7,9-11,15,19H,2,4,8H2,1H3;1H.
What are the key properties of 9-methyl-5-thiophen-3-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride?
9-methyl-5-thiophen-3-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride has a molecular weight of 394.95 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-5-thiophen-3-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride is sourced from PubChem (CID 67085227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).