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

C24H31N5O5S2 — CID 67352656

IUPACN-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[4-(methoxymethyl)cyclohexyl]methyl]methanesulfonamide
SMILESCOCC1CCC(C(NS(C)(=O)=O)N2Cc3c(cnc4c3ccn4S(=O)(=O)c3ccccc3)N2)CC1
InChIInChI=1S/C24H31N5O5S2/c1-34-16-17-8-10-18(11-9-17)23(27-35(2,30)31)28-15-21-20-12-13-29(24(20)25-14-22(21)26-28)36(32,33)19-6-4-3-5-7-19/h3-7,12-14,17-18,23,26-27H,8-11,15-16H2,1-2H3
InChIKeyUTQCPMDIZHARNZ-UHFFFAOYSA-N
MW533.68 g/mol
LogP2.74
Rot. Bonds8

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

N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[4-(methoxymethyl)cyclohexyl]methyl]methanesulfonamide (PubChem CID 67352656) has the molecular formula C24H31N5O5S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[4-(methoxymethyl)cyclohexyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[4-(methoxymethyl)cyclohexyl]methyl]methanesulfonamide
PubChem CID67352656
Molecular FormulaC24H31N5O5S2
Molecular Weight533.68 g/mol
Exact Mass533.18
IUPAC NameN-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[4-(methoxymethyl)cyclohexyl]methyl]methanesulfonamide
SMILESCOCC1CCC(C(NS(C)(=O)=O)N2Cc3c(cnc4c3ccn4S(=O)(=O)c3ccccc3)N2)CC1
InChIInChI=1S/C24H31N5O5S2/c1-34-16-17-8-10-18(11-9-17)23(27-35(2,30)31)28-15-21-20-12-13-29(24(20)25-14-22(21)26-28)36(32,33)19-6-4-3-5-7-19/h3-7,12-14,17-18,23,26-27H,8-11,15-16H2,1-2H3
InChIKeyUTQCPMDIZHARNZ-UHFFFAOYSA-N
XLogP2.74
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.68
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[4-(methoxymethyl)cyclohexyl]methyl]methanesulfonamide?
The IUPAC name of N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[4-(methoxymethyl)cyclohexyl]methyl]methanesulfonamide (CID 67352656) is N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[4-(methoxymethyl)cyclohexyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[4-(methoxymethyl)cyclohexyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[4-(methoxymethyl)cyclohexyl]methyl]methanesulfonamide is COCC1CCC(C(NS(C)(=O)=O)N2Cc3c(cnc4c3ccn4S(=O)(=O)c3ccccc3)N2)CC1.
What is the InChIKey of N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[4-(methoxymethyl)cyclohexyl]methyl]methanesulfonamide?
The InChIKey is UTQCPMDIZHARNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O5S2/c1-34-16-17-8-10-18(11-9-17)23(27-35(2,30)31)28-15-21-20-12-13-29(24(20)25-14-22(21)26-28)36(32,33)19-6-4-3-5-7-19/h3-7,12-14,17-18,23,26-27H,8-11,15-16H2,1-2H3.
What are the key properties of N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[4-(methoxymethyl)cyclohexyl]methyl]methanesulfonamide?
N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[4-(methoxymethyl)cyclohexyl]methyl]methanesulfonamide has a molecular weight of 533.68 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[4-(methoxymethyl)cyclohexyl]methyl]methanesulfonamide is sourced from PubChem (CID 67352656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).