N-[2-[[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]methyl]phenyl]methanesulfonamide

C18H20N4O2S2 — CID 60505325

IUPACN-[2-[[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]methyl]phenyl]methanesulfonamide
SMILESCc1nc(NCc2ccccc2NS(C)(=O)=O)c2c3c(sc2n1)CCC3
InChIInChI=1S/C18H20N4O2S2/c1-11-20-17(16-13-7-5-9-15(13)25-18(16)21-11)19-10-12-6-3-4-8-14(12)22-26(2,23)24/h3-4,6,8,22H,5,7,9-10H2,1-2H3,(H,19,20,21)
InChIKeyUVFVTVZJNQIBRF-UHFFFAOYSA-N
MW388.52 g/mol
LogP3.47
Rot. Bonds5

About N-[2-[[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]methyl]phenyl]methanesulfonamide

N-[2-[[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]methyl]phenyl]methanesulfonamide (PubChem CID 60505325) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is N-[2-[[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]methyl]phenyl]methanesulfonamide
PubChem CID60505325
Molecular FormulaC18H20N4O2S2
Molecular Weight388.52 g/mol
Exact Mass388.10
IUPAC NameN-[2-[[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]methyl]phenyl]methanesulfonamide
SMILESCc1nc(NCc2ccccc2NS(C)(=O)=O)c2c3c(sc2n1)CCC3
InChIInChI=1S/C18H20N4O2S2/c1-11-20-17(16-13-7-5-9-15(13)25-18(16)21-11)19-10-12-6-3-4-8-14(12)22-26(2,23)24/h3-4,6,8,22H,5,7,9-10H2,1-2H3,(H,19,20,21)
InChIKeyUVFVTVZJNQIBRF-UHFFFAOYSA-N
XLogP3.47
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]methyl]phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]methyl]phenyl]methanesulfonamide (CID 60505325) is N-[2-[[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]methyl]phenyl]methanesulfonamide is Cc1nc(NCc2ccccc2NS(C)(=O)=O)c2c3c(sc2n1)CCC3.
What is the InChIKey of N-[2-[[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]methyl]phenyl]methanesulfonamide?
The InChIKey is UVFVTVZJNQIBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c1-11-20-17(16-13-7-5-9-15(13)25-18(16)21-11)19-10-12-6-3-4-8-14(12)22-26(2,23)24/h3-4,6,8,22H,5,7,9-10H2,1-2H3,(H,19,20,21).
What are the key properties of N-[2-[[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]methyl]phenyl]methanesulfonamide?
N-[2-[[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]methyl]phenyl]methanesulfonamide has a molecular weight of 388.52 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 60505325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).