4-(benzenesulfonyl)-N,8,11-trimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-amine

C18H21N5O2S — CID 70245924

IUPAC4-(benzenesulfonyl)-N,8,11-trimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-amine
SMILESCNc1nn2c(C)c3c(nc2c1S(=O)(=O)c1ccccc1)CCN(C)C3
InChIInChI=1S/C18H21N5O2S/c1-12-14-11-22(3)10-9-15(14)20-18-16(17(19-2)21-23(12)18)26(24,25)13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3,(H,19,21)
InChIKeySEVXABCKYJPXBW-UHFFFAOYSA-N
MW371.47 g/mol
LogP1.90
Rot. Bonds3

About 4-(benzenesulfonyl)-N,8,11-trimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-amine

4-(benzenesulfonyl)-N,8,11-trimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-amine (PubChem CID 70245924) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N,8,11-trimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-amine.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N,8,11-trimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-amine
PubChem CID70245924
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name4-(benzenesulfonyl)-N,8,11-trimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-amine
SMILESCNc1nn2c(C)c3c(nc2c1S(=O)(=O)c1ccccc1)CCN(C)C3
InChIInChI=1S/C18H21N5O2S/c1-12-14-11-22(3)10-9-15(14)20-18-16(17(19-2)21-23(12)18)26(24,25)13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3,(H,19,21)
InChIKeySEVXABCKYJPXBW-UHFFFAOYSA-N
XLogP1.90
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N,8,11-trimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-amine?
The IUPAC name of 4-(benzenesulfonyl)-N,8,11-trimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-amine (CID 70245924) is 4-(benzenesulfonyl)-N,8,11-trimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-amine.
What is the SMILES notation for 4-(benzenesulfonyl)-N,8,11-trimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-amine?
The canonical SMILES for 4-(benzenesulfonyl)-N,8,11-trimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-amine is CNc1nn2c(C)c3c(nc2c1S(=O)(=O)c1ccccc1)CCN(C)C3.
What is the InChIKey of 4-(benzenesulfonyl)-N,8,11-trimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-amine?
The InChIKey is SEVXABCKYJPXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-12-14-11-22(3)10-9-15(14)20-18-16(17(19-2)21-23(12)18)26(24,25)13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3,(H,19,21).
What are the key properties of 4-(benzenesulfonyl)-N,8,11-trimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-amine?
4-(benzenesulfonyl)-N,8,11-trimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-amine has a molecular weight of 371.47 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N,8,11-trimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-amine is sourced from PubChem (CID 70245924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).