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

C16H21N5O2S — CID 67325591

IUPACN-[cyclohexyl(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide
SMILESCS(=O)(=O)NC(c1nc2c(cnc3[nH]ccc32)[nH]1)C1CCCCC1
InChIInChI=1S/C16H21N5O2S/c1-24(22,23)21-13(10-5-3-2-4-6-10)16-19-12-9-18-15-11(7-8-17-15)14(12)20-16/h7-10,13,21H,2-6H2,1H3,(H,17,18)(H,19,20)
InChIKeyAPAHIRRUGKWGEN-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.61
Rot. Bonds4

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

N-[cyclohexyl(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide (PubChem CID 67325591) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[cyclohexyl(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[cyclohexyl(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide
PubChem CID67325591
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC NameN-[cyclohexyl(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide
SMILESCS(=O)(=O)NC(c1nc2c(cnc3[nH]ccc32)[nH]1)C1CCCCC1
InChIInChI=1S/C16H21N5O2S/c1-24(22,23)21-13(10-5-3-2-4-6-10)16-19-12-9-18-15-11(7-8-17-15)14(12)20-16/h7-10,13,21H,2-6H2,1H3,(H,17,18)(H,19,20)
InChIKeyAPAHIRRUGKWGEN-UHFFFAOYSA-N
XLogP2.61
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide
CID 67344920
N-cyclohexyl-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 71258218
N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)cyclopropanesulfonamide
CID 123233529
1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)piperidin-1-yl]ethanone
CID 135142976
2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetaldehyde
CID 135137123
3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-amine
CID 67216423
N-(oxetan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxamide
CID 153405962
1-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]pyrrolidin-2-one
CID 67344868
1-[[1-(2,2-difluoroethyl)piperidin-4-yl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]piperidin-4-ol
CID 87365030
4-(4-chloro-1H-pyrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene;methylcyclohexane
CID 142379873
3-cyclopropyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)-2,5-dihydro-1,2,4-oxadiazole
CID 167174906
tert-butyl 3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)azetidine-1-carboxylate
CID 163363010

Frequently Asked Questions

What is the IUPAC name of N-[cyclohexyl(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide?
The IUPAC name of N-[cyclohexyl(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide (CID 67325591) is N-[cyclohexyl(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide.
What is the SMILES notation for N-[cyclohexyl(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide?
The canonical SMILES for N-[cyclohexyl(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide is CS(=O)(=O)NC(c1nc2c(cnc3[nH]ccc32)[nH]1)C1CCCCC1.
What is the InChIKey of N-[cyclohexyl(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide?
The InChIKey is APAHIRRUGKWGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-24(22,23)21-13(10-5-3-2-4-6-10)16-19-12-9-18-15-11(7-8-17-15)14(12)20-16/h7-10,13,21H,2-6H2,1H3,(H,17,18)(H,19,20).
What are the key properties of N-[cyclohexyl(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide?
N-[cyclohexyl(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide has a molecular weight of 347.44 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohexyl(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide is sourced from PubChem (CID 67325591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).