5-(benzenesulfonyl)-9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene;hydrochloride

C21H23ClN2O2S — CID 67173175

IUPAC5-(benzenesulfonyl)-9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene;hydrochloride
SMILESCl.Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)ccc31)C1CCCC(C2)N1
InChIInChI=1S/C21H22N2O2S.ClH/c1-23-19-11-10-16(26(24,25)15-7-3-2-4-8-15)13-17(19)21-18-9-5-6-14(22-18)12-20(21)23;/h2-4,7-8,10-11,13-14,18,22H,5-6,9,12H2,1H3;1H
InChIKeyAQYSMLZQYYYMEU-UHFFFAOYSA-N
MW402.95 g/mol
LogP4.17
Rot. Bonds2

About 5-(benzenesulfonyl)-9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene;hydrochloride

5-(benzenesulfonyl)-9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene;hydrochloride (PubChem CID 67173175) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene;hydrochloride.

Molecular Properties

Compound Name5-(benzenesulfonyl)-9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene;hydrochloride
PubChem CID67173175
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC Name5-(benzenesulfonyl)-9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene;hydrochloride
SMILESCl.Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)ccc31)C1CCCC(C2)N1
InChIInChI=1S/C21H22N2O2S.ClH/c1-23-19-11-10-16(26(24,25)15-7-3-2-4-8-15)13-17(19)21-18-9-5-6-14(22-18)12-20(21)23;/h2-4,7-8,10-11,13-14,18,22H,5-6,9,12H2,1H3;1H
InChIKeyAQYSMLZQYYYMEU-UHFFFAOYSA-N
XLogP4.17
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-(benzenesulfonyl)-9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene;hydrochloride?
The IUPAC name of 5-(benzenesulfonyl)-9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene;hydrochloride (CID 67173175) is 5-(benzenesulfonyl)-9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene;hydrochloride.
What is the SMILES notation for 5-(benzenesulfonyl)-9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene;hydrochloride?
The canonical SMILES for 5-(benzenesulfonyl)-9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene;hydrochloride is Cl.Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)ccc31)C1CCCC(C2)N1.
What is the InChIKey of 5-(benzenesulfonyl)-9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene;hydrochloride?
The InChIKey is AQYSMLZQYYYMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S.ClH/c1-23-19-11-10-16(26(24,25)15-7-3-2-4-8-15)13-17(19)21-18-9-5-6-14(22-18)12-20(21)23;/h2-4,7-8,10-11,13-14,18,22H,5-6,9,12H2,1H3;1H.
What are the key properties of 5-(benzenesulfonyl)-9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene;hydrochloride?
5-(benzenesulfonyl)-9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene;hydrochloride has a molecular weight of 402.95 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene;hydrochloride is sourced from PubChem (CID 67173175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).