N-methyl-3-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-ylamino)benzenesulfonamide

C16H14N6O2S — CID 52934521

IUPACN-methyl-3-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c4ccncc4c23)c1
InChIInChI=1S/C16H14N6O2S/c1-17-25(23,24)11-4-2-3-10(7-11)21-15-14-12-8-18-6-5-13(12)22-16(14)20-9-19-15/h2-9,17H,1H3,(H2,19,20,21,22)
InChIKeyMFBVXOAQHBBEAS-UHFFFAOYSA-N
MW354.40 g/mol
LogP2.16
Rot. Bonds4

About N-methyl-3-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-ylamino)benzenesulfonamide

N-methyl-3-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-ylamino)benzenesulfonamide (PubChem CID 52934521) has the molecular formula C16H14N6O2S and a molecular weight of 354.40 g/mol. Its IUPAC name is N-methyl-3-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-ylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-ylamino)benzenesulfonamide
PubChem CID52934521
Molecular FormulaC16H14N6O2S
Molecular Weight354.40 g/mol
Exact Mass354.09
IUPAC NameN-methyl-3-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c4ccncc4c23)c1
InChIInChI=1S/C16H14N6O2S/c1-17-25(23,24)11-4-2-3-10(7-11)21-15-14-12-8-18-6-5-13(12)22-16(14)20-9-19-15/h2-9,17H,1H3,(H2,19,20,21,22)
InChIKeyMFBVXOAQHBBEAS-UHFFFAOYSA-N
XLogP2.16
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-methyl-3-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-ylamino)benzenesulfonamide with MolForge

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Related Compounds

3-[(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)amino]-N-methylbenzenesulfonamide
CID 52912194
N-methyl-3-[[6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 70649129
N-[4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide
CID 67996775
N-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53330722
3-[[6-[3-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 67345642
3-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 71138697
3-[[4-(4-acetylanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide
CID 53340100
N-methyl-3-(methylamino)benzenesulfonamide
CID 63089854
N-methyl-3-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]benzenesulfonamide
CID 58094203
N-methyl-3-[[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 91531044
N-(3-chlorophenyl)-4,8,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-9-amine
CID 171440257
N-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 58367888

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-ylamino)benzenesulfonamide?
The IUPAC name of N-methyl-3-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-ylamino)benzenesulfonamide (CID 52934521) is N-methyl-3-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-ylamino)benzenesulfonamide.
What is the SMILES notation for N-methyl-3-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-ylamino)benzenesulfonamide?
The canonical SMILES for N-methyl-3-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-ylamino)benzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c4ccncc4c23)c1.
What is the InChIKey of N-methyl-3-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-ylamino)benzenesulfonamide?
The InChIKey is MFBVXOAQHBBEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O2S/c1-17-25(23,24)11-4-2-3-10(7-11)21-15-14-12-8-18-6-5-13(12)22-16(14)20-9-19-15/h2-9,17H,1H3,(H2,19,20,21,22).
What are the key properties of N-methyl-3-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-ylamino)benzenesulfonamide?
N-methyl-3-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-ylamino)benzenesulfonamide has a molecular weight of 354.40 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-ylamino)benzenesulfonamide is sourced from PubChem (CID 52934521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).