3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C22H26N2O3S — CID 18578020

IUPAC3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCC(CCc1ccccc1)NS(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2
InChIInChI=1S/C22H26N2O3S/c1-15(10-11-17-7-4-3-5-8-17)23-28(26,27)19-13-18-9-6-12-24-21(18)20(14-19)16(2)22(24)25/h3-5,7-8,13-16,23H,6,9-12H2,1-2H3
InChIKeyXVUFPMQPEWYKNX-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.38
Rot. Bonds6

About 3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 18578020) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound Name3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID18578020
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCC(CCc1ccccc1)NS(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2
InChIInChI=1S/C22H26N2O3S/c1-15(10-11-17-7-4-3-5-8-17)23-28(26,27)19-13-18-9-6-12-24-21(18)20(14-19)16(2)22(24)25/h3-5,7-8,13-16,23H,6,9-12H2,1-2H3
InChIKeyXVUFPMQPEWYKNX-UHFFFAOYSA-N
XLogP3.38
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The IUPAC name of 3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 18578020) is 3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.
What is the SMILES notation for 3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The canonical SMILES for 3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is CC(CCc1ccccc1)NS(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2.
What is the InChIKey of 3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The InChIKey is XVUFPMQPEWYKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-15(10-11-17-7-4-3-5-8-17)23-28(26,27)19-13-18-9-6-12-24-21(18)20(14-19)16(2)22(24)25/h3-5,7-8,13-16,23H,6,9-12H2,1-2H3.
What are the key properties of 3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 398.53 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 18578020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).