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

C16H21N5O2S — CID 53341104

IUPACN-[(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIInChI=1S/C16H21N5O2S/c1-24(22,23)19-10-14-20-13-9-18-16-12(7-8-17-16)15(13)21(14)11-5-3-2-4-6-11/h7-9,11,19H,2-6,10H2,1H3,(H,17,18)
InChIKeyJRBHYYCQSBKRFU-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.47
Rot. Bonds4

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

N-[(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]methanesulfonamide (PubChem CID 53341104) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[(3-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-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]methanesulfonamide
PubChem CID53341104
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC NameN-[(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIInChI=1S/C16H21N5O2S/c1-24(22,23)19-10-14-20-13-9-18-16-12(7-8-17-16)15(13)21(14)11-5-3-2-4-6-11/h7-9,11,19H,2-6,10H2,1H3,(H,17,18)
InChIKeyJRBHYYCQSBKRFU-UHFFFAOYSA-N
XLogP2.47
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3-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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(3-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-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]methanesulfonamide (CID 53341104) is N-[(3-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-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-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]methanesulfonamide is CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1.
What is the InChIKey of N-[(3-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 JRBHYYCQSBKRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-24(22,23)19-10-14-20-13-9-18-16-12(7-8-17-16)15(13)21(14)11-5-3-2-4-6-11/h7-9,11,19H,2-6,10H2,1H3,(H,17,18).
What are the key properties of N-[(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]methanesulfonamide?
N-[(3-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 347.44 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-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 53341104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).