5-(3-chlorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol

C20H19ClN2O3S — CID 58258810

IUPAC5-(3-chlorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol
SMILESCn1c2c(c3cc(S(=O)(=O)c4cccc(Cl)c4)cc(O)c31)C1CCC(C2)N1
InChIInChI=1S/C20H19ClN2O3S/c1-23-17-8-12-5-6-16(22-12)19(17)15-9-14(10-18(24)20(15)23)27(25,26)13-4-2-3-11(21)7-13/h2-4,7,9-10,12,16,22,24H,5-6,8H2,1H3
InChIKeyCSWWUSLTFBDNLZ-UHFFFAOYSA-N
MW402.90 g/mol
LogP3.72
Rot. Bonds2

About 5-(3-chlorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol

5-(3-chlorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol (PubChem CID 58258810) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is 5-(3-chlorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol.

Molecular Properties

Compound Name5-(3-chlorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol
PubChem CID58258810
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name5-(3-chlorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol
SMILESCn1c2c(c3cc(S(=O)(=O)c4cccc(Cl)c4)cc(O)c31)C1CCC(C2)N1
InChIInChI=1S/C20H19ClN2O3S/c1-23-17-8-12-5-6-16(22-12)19(17)15-9-14(10-18(24)20(15)23)27(25,26)13-4-2-3-11(21)7-13/h2-4,7,9-10,12,16,22,24H,5-6,8H2,1H3
InChIKeyCSWWUSLTFBDNLZ-UHFFFAOYSA-N
XLogP3.72
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 53.72
H-Bond Donors ≤ 52
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 5-(3-chlorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol?
The IUPAC name of 5-(3-chlorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol (CID 58258810) is 5-(3-chlorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol.
What is the SMILES notation for 5-(3-chlorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol?
The canonical SMILES for 5-(3-chlorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol is Cn1c2c(c3cc(S(=O)(=O)c4cccc(Cl)c4)cc(O)c31)C1CCC(C2)N1.
What is the InChIKey of 5-(3-chlorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol?
The InChIKey is CSWWUSLTFBDNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-23-17-8-12-5-6-16(22-12)19(17)15-9-14(10-18(24)20(15)23)27(25,26)13-4-2-3-11(21)7-13/h2-4,7,9-10,12,16,22,24H,5-6,8H2,1H3.
What are the key properties of 5-(3-chlorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol?
5-(3-chlorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol has a molecular weight of 402.90 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-ol is sourced from PubChem (CID 58258810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).