N-[[3-[4-(methoxymethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide

C18H25N5O3S — CID 67346165

IUPACN-[[3-[4-(methoxymethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide
SMILESCOCC1CCC(n2c(CNS(C)(=O)=O)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C18H25N5O3S/c1-26-11-12-3-5-13(6-4-12)23-16(10-21-27(2,24)25)22-15-9-20-18-14(17(15)23)7-8-19-18/h7-9,12-13,21H,3-6,10-11H2,1-2H3,(H,19,20)
InChIKeyVQPBMLYEIWDHPR-UHFFFAOYSA-N
MW391.50 g/mol
LogP2.34
Rot. Bonds6

About N-[[3-[4-(methoxymethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide

N-[[3-[4-(methoxymethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide (PubChem CID 67346165) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is N-[[3-[4-(methoxymethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[4-(methoxymethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide
PubChem CID67346165
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC NameN-[[3-[4-(methoxymethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide
SMILESCOCC1CCC(n2c(CNS(C)(=O)=O)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C18H25N5O3S/c1-26-11-12-3-5-13(6-4-12)23-16(10-21-27(2,24)25)22-15-9-20-18-14(17(15)23)7-8-19-18/h7-9,12-13,21H,3-6,10-11H2,1-2H3,(H,19,20)
InChIKeyVQPBMLYEIWDHPR-UHFFFAOYSA-N
XLogP2.34
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[3-[4-(methoxymethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(methoxymethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[4-(methoxymethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide (CID 67346165) is N-[[3-[4-(methoxymethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[4-(methoxymethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[4-(methoxymethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide is COCC1CCC(n2c(CNS(C)(=O)=O)nc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of N-[[3-[4-(methoxymethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide?
The InChIKey is VQPBMLYEIWDHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-26-11-12-3-5-13(6-4-12)23-16(10-21-27(2,24)25)22-15-9-20-18-14(17(15)23)7-8-19-18/h7-9,12-13,21H,3-6,10-11H2,1-2H3,(H,19,20).
What are the key properties of N-[[3-[4-(methoxymethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide?
N-[[3-[4-(methoxymethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide has a molecular weight of 391.50 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(methoxymethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 67346165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).