N-[[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylidene]morpholine-4-sulfonamide

C19H24N6O3S — CID 123811390

IUPACN-[[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylidene]morpholine-4-sulfonamide
SMILESCC1CC(C=NS(=O)(=O)N2CCOCC2)CC1c1cnc2cnc3[nH]ccc3n12
InChIInChI=1S/C19H24N6O3S/c1-13-8-14(10-23-29(26,27)24-4-6-28-7-5-24)9-15(13)17-11-21-18-12-22-19-16(25(17)18)2-3-20-19/h2-3,10-15,20H,4-9H2,1H3
InChIKeyLIQALXOPAPLOFQ-UHFFFAOYSA-N
MW416.51 g/mol
LogP1.99
Rot. Bonds4

About N-[[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylidene]morpholine-4-sulfonamide

N-[[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylidene]morpholine-4-sulfonamide (PubChem CID 123811390) has the molecular formula C19H24N6O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is N-[[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylidene]morpholine-4-sulfonamide.

Molecular Properties

Compound NameN-[[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylidene]morpholine-4-sulfonamide
PubChem CID123811390
Molecular FormulaC19H24N6O3S
Molecular Weight416.51 g/mol
Exact Mass416.16
IUPAC NameN-[[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylidene]morpholine-4-sulfonamide
SMILESCC1CC(C=NS(=O)(=O)N2CCOCC2)CC1c1cnc2cnc3[nH]ccc3n12
InChIInChI=1S/C19H24N6O3S/c1-13-8-14(10-23-29(26,27)24-4-6-28-7-5-24)9-15(13)17-11-21-18-12-22-19-16(25(17)18)2-3-20-19/h2-3,10-15,20H,4-9H2,1H3
InChIKeyLIQALXOPAPLOFQ-UHFFFAOYSA-N
XLogP1.99
TPSA104.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylidene]morpholine-4-sulfonamide?
The IUPAC name of N-[[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylidene]morpholine-4-sulfonamide (CID 123811390) is N-[[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylidene]morpholine-4-sulfonamide.
What is the SMILES notation for N-[[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylidene]morpholine-4-sulfonamide?
The canonical SMILES for N-[[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylidene]morpholine-4-sulfonamide is CC1CC(C=NS(=O)(=O)N2CCOCC2)CC1c1cnc2cnc3[nH]ccc3n12.
What is the InChIKey of N-[[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylidene]morpholine-4-sulfonamide?
The InChIKey is LIQALXOPAPLOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S/c1-13-8-14(10-23-29(26,27)24-4-6-28-7-5-24)9-15(13)17-11-21-18-12-22-19-16(25(17)18)2-3-20-19/h2-3,10-15,20H,4-9H2,1H3.
What are the key properties of N-[[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylidene]morpholine-4-sulfonamide?
N-[[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylidene]morpholine-4-sulfonamide has a molecular weight of 416.51 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methylidene]morpholine-4-sulfonamide is sourced from PubChem (CID 123811390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).