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

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

(3S)-3-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 7526754) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is (3S)-3-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound Name	(3S)-3-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID	7526754
Molecular Formula	C19H27N3O4S
Molecular Weight	393.51 g/mol
Exact Mass	393.17
IUPAC Name	(3S)-3-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILES	C[C@@H]1C(=O)N2CCCc3cc(S(=O)(=O)NCCCN4CCOCC4)cc1c32
InChI	InChI=1S/C19H27N3O4S/c1-14-17-13-16(12-15-4-2-7-22(18(15)17)19(14)23)27(24,25)20-5-3-6-21-8-10-26-11-9-21/h12-14,20H,2-11H2,1H3/t14-/m0/s1
InChIKey	BKWRDUAGYTYORZ-AWEZNQCLSA-N
XLogP	1.08
TPSA	78.95 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.51
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The IUPAC name of (3S)-3-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 7526754) is (3S)-3-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

What is the SMILES notation for (3S)-3-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The canonical SMILES for (3S)-3-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is C[C@@H]1C(=O)N2CCCc3cc(S(=O)(=O)NCCCN4CCOCC4)cc1c32.

What is the InChIKey of (3S)-3-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The InChIKey is BKWRDUAGYTYORZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-14-17-13-16(12-15-4-2-7-22(18(15)17)19(14)23)27(24,25)20-5-3-6-21-8-10-26-11-9-21/h12-14,20H,2-11H2,1H3/t14-/m0/s1.

What are the key properties of (3S)-3-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

(3S)-3-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 393.51 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 7526754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).