4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-methylcyclohexan-1-amine

C21H23N5O2S — CID 67343208

IUPAC4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-methylcyclohexan-1-amine
SMILESCNC1CCC(n2c(S(=O)(=O)c3ccccc3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C21H23N5O2S/c1-22-14-7-9-15(10-8-14)26-19-17-11-12-23-20(17)24-13-18(19)25-21(26)29(27,28)16-5-3-2-4-6-16/h2-6,11-15,22H,7-10H2,1H3,(H,23,24)
InChIKeyHTSGTAIPDUIXKZ-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.45
Rot. Bonds4

About 4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-methylcyclohexan-1-amine

4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-methylcyclohexan-1-amine (PubChem CID 67343208) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-methylcyclohexan-1-amine.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-methylcyclohexan-1-amine
PubChem CID67343208
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-methylcyclohexan-1-amine
SMILESCNC1CCC(n2c(S(=O)(=O)c3ccccc3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C21H23N5O2S/c1-22-14-7-9-15(10-8-14)26-19-17-11-12-23-20(17)24-13-18(19)25-21(26)29(27,28)16-5-3-2-4-6-16/h2-6,11-15,22H,7-10H2,1H3,(H,23,24)
InChIKeyHTSGTAIPDUIXKZ-UHFFFAOYSA-N
XLogP3.45
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-methylcyclohexan-1-amine with MolForge

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Related Compounds

N-[4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]-N-methylmethanesulfonamide
CID 67323755
1-[4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidine-3-carbonitrile
CID 67347555
4-(benzenesulfonyl)-3-(1-benzyl-3-methylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 67345112
[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamic acid
CID 123475758
4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxylic acid
CID 58394983
N-methyl-1-[3-[4-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclobutyl]methanesulfonamide
CID 156789286
[(1S,3S)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]carbamic acid
CID 140566227
4-methyl-3-(oxan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395290
3-(4,4-difluorocyclohexyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395434
1-[4-[4-(methoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]-N-methylmethanesulfonamide
CID 118408696
N-[4-(12-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-13-yl)cyclohexyl]acetamide
CID 57406279
2-[3-[4-(methylsulfonylmethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 123897610

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-methylcyclohexan-1-amine?
The IUPAC name of 4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-methylcyclohexan-1-amine (CID 67343208) is 4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-methylcyclohexan-1-amine.
What is the SMILES notation for 4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-methylcyclohexan-1-amine?
The canonical SMILES for 4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-methylcyclohexan-1-amine is CNC1CCC(n2c(S(=O)(=O)c3ccccc3)nc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of 4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-methylcyclohexan-1-amine?
The InChIKey is HTSGTAIPDUIXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-22-14-7-9-15(10-8-14)26-19-17-11-12-23-20(17)24-13-18(19)25-21(26)29(27,28)16-5-3-2-4-6-16/h2-6,11-15,22H,7-10H2,1H3,(H,23,24).
What are the key properties of 4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-methylcyclohexan-1-amine?
4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-methylcyclohexan-1-amine has a molecular weight of 409.52 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-methylcyclohexan-1-amine is sourced from PubChem (CID 67343208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).