(5-chloro-2-methoxyphenyl)sulfonyl-(5-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide

C17H15ClN5O4S- — CID 147901292

IUPAC(5-chloro-2-methoxyphenyl)sulfonyl-(5-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)[N-]c1cnc2c(c1)-c1nnc(C)n1CCO2
InChIInChI=1S/C17H15ClN5O4S/c1-10-20-21-16-13-8-12(9-19-17(13)27-6-5-23(10)16)22-28(24,25)15-7-11(18)3-4-14(15)26-2/h3-4,7-9H,5-6H2,1-2H3/q-1
InChIKeyIEHTXWNLCNLDBM-UHFFFAOYSA-N
MW420.86 g/mol
LogP3.10
Rot. Bonds4

About (5-chloro-2-methoxyphenyl)sulfonyl-(5-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide

(5-chloro-2-methoxyphenyl)sulfonyl-(5-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide (PubChem CID 147901292) has the molecular formula C17H15ClN5O4S- and a molecular weight of 420.86 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)sulfonyl-(5-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)sulfonyl-(5-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide
PubChem CID147901292
Molecular FormulaC17H15ClN5O4S-
Molecular Weight420.86 g/mol
Exact Mass420.05
IUPAC Name(5-chloro-2-methoxyphenyl)sulfonyl-(5-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)[N-]c1cnc2c(c1)-c1nnc(C)n1CCO2
InChIInChI=1S/C17H15ClN5O4S/c1-10-20-21-16-13-8-12(9-19-17(13)27-6-5-23(10)16)22-28(24,25)15-7-11(18)3-4-14(15)26-2/h3-4,7-9H,5-6H2,1-2H3/q-1
InChIKeyIEHTXWNLCNLDBM-UHFFFAOYSA-N
XLogP3.10
TPSA110.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)sulfonyl-(5-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide?
The IUPAC name of (5-chloro-2-methoxyphenyl)sulfonyl-(5-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide (CID 147901292) is (5-chloro-2-methoxyphenyl)sulfonyl-(5-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)sulfonyl-(5-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide?
The canonical SMILES for (5-chloro-2-methoxyphenyl)sulfonyl-(5-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide is COc1ccc(Cl)cc1S(=O)(=O)[N-]c1cnc2c(c1)-c1nnc(C)n1CCO2.
What is the InChIKey of (5-chloro-2-methoxyphenyl)sulfonyl-(5-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide?
The InChIKey is IEHTXWNLCNLDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN5O4S/c1-10-20-21-16-13-8-12(9-19-17(13)27-6-5-23(10)16)22-28(24,25)15-7-11(18)3-4-14(15)26-2/h3-4,7-9H,5-6H2,1-2H3/q-1.
What are the key properties of (5-chloro-2-methoxyphenyl)sulfonyl-(5-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide?
(5-chloro-2-methoxyphenyl)sulfonyl-(5-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide has a molecular weight of 420.86 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)sulfonyl-(5-methyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)azanide is sourced from PubChem (CID 147901292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).