N-(3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide

C14H17N5O3S — CID 24803387

IUPACN-(3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide
SMILESCCc1nc(C)c2c(NS(C)(=O)=O)nc3ccc(OC)nc3n12
InChIInChI=1S/C14H17N5O3S/c1-5-10-15-8(2)12-13(18-23(4,20)21)16-9-6-7-11(22-3)17-14(9)19(10)12/h6-7H,5H2,1-4H3,(H,16,18)
InChIKeyXRJAAHKOWFFZJX-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.53
Rot. Bonds4

About N-(3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide

N-(3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide (PubChem CID 24803387) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is N-(3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide
PubChem CID24803387
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC NameN-(3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide
SMILESCCc1nc(C)c2c(NS(C)(=O)=O)nc3ccc(OC)nc3n12
InChIInChI=1S/C14H17N5O3S/c1-5-10-15-8(2)12-13(18-23(4,20)21)16-9-6-7-11(22-3)17-14(9)19(10)12/h6-7H,5H2,1-4H3,(H,16,18)
InChIKeyXRJAAHKOWFFZJX-UHFFFAOYSA-N
XLogP1.53
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide with MolForge

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Related Compounds

N-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide
CID 23624262
TC-E 5005
CID 24802717
12-Methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile
CID 24805199
3,4-Dimethyl-8-methoxy-1-pentyl-imidazo[1,5-a]pyrido[3,2-e]pyrazine
CID 24802721
1-Cyclohexyl-3,4-dimethyl-8-methoxy-imidazo[1,5-a]pyrido[3,2-e]pyrazine
CID 24802722
12-(Difluoromethoxy)-5,7-dimethyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 24803051
methyl N-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)carbamate
CID 24803223
ethyl N-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)carbamate
CID 24803224
8-Methoxy-3-methyl-1-propyl-4-ureido-imidazo[1,5-a]pyrido[3,2-e]pyrazine
CID 24803383
N-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)ethanesulfonamide
CID 24803386
1,1,1-trifluoro-N-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide
CID 24803388
N-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)propane-2-sulfonamide
CID 24803543

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide?
The IUPAC name of N-(3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide (CID 24803387) is N-(3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide.
What is the SMILES notation for N-(3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide?
The canonical SMILES for N-(3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide is CCc1nc(C)c2c(NS(C)(=O)=O)nc3ccc(OC)nc3n12.
What is the InChIKey of N-(3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide?
The InChIKey is XRJAAHKOWFFZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-5-10-15-8(2)12-13(18-23(4,20)21)16-9-6-7-11(22-3)17-14(9)19(10)12/h6-7H,5H2,1-4H3,(H,16,18).
What are the key properties of N-(3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide?
N-(3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide has a molecular weight of 335.39 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide is sourced from PubChem (CID 24803387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).