N-[4-(1,6,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13-tetraen-3-yl)phenyl]methanesulfonamide

C21H24N4O2S — CID 19761106

IUPACN-[4-(1,6,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13-tetraen-3-yl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C2CCN3c4ccccc4C4=NCCCN4C23)cc1
InChIInChI=1S/C21H24N4O2S/c1-28(26,27)23-16-9-7-15(8-10-16)17-11-14-24-19-6-3-2-5-18(19)20-22-12-4-13-25(20)21(17)24/h2-3,5-10,17,21,23H,4,11-14H2,1H3
InChIKeyLXQPCIJMLKZCIE-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.84
Rot. Bonds3

About N-[4-(1,6,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13-tetraen-3-yl)phenyl]methanesulfonamide

N-[4-(1,6,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13-tetraen-3-yl)phenyl]methanesulfonamide (PubChem CID 19761106) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-[4-(1,6,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13-tetraen-3-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(1,6,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13-tetraen-3-yl)phenyl]methanesulfonamide
PubChem CID19761106
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-[4-(1,6,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13-tetraen-3-yl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C2CCN3c4ccccc4C4=NCCCN4C23)cc1
InChIInChI=1S/C21H24N4O2S/c1-28(26,27)23-16-9-7-15(8-10-16)17-11-14-24-19-6-3-2-5-18(19)20-22-12-4-13-25(20)21(17)24/h2-3,5-10,17,21,23H,4,11-14H2,1H3
InChIKeyLXQPCIJMLKZCIE-UHFFFAOYSA-N
XLogP2.84
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,6,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13-tetraen-3-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-(1,6,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13-tetraen-3-yl)phenyl]methanesulfonamide (CID 19761106) is N-[4-(1,6,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13-tetraen-3-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(1,6,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13-tetraen-3-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-(1,6,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13-tetraen-3-yl)phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C2CCN3c4ccccc4C4=NCCCN4C23)cc1.
What is the InChIKey of N-[4-(1,6,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13-tetraen-3-yl)phenyl]methanesulfonamide?
The InChIKey is LXQPCIJMLKZCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-28(26,27)23-16-9-7-15(8-10-16)17-11-14-24-19-6-3-2-5-18(19)20-22-12-4-13-25(20)21(17)24/h2-3,5-10,17,21,23H,4,11-14H2,1H3.
What are the key properties of N-[4-(1,6,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13-tetraen-3-yl)phenyl]methanesulfonamide?
N-[4-(1,6,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13-tetraen-3-yl)phenyl]methanesulfonamide has a molecular weight of 396.52 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,6,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13-tetraen-3-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 19761106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).