N-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzenesulfonamide

C23H21N5O4S2 — CID 67361193

IUPACN-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-c2cc3c4c(cnc3n2S(=O)(=O)c2ccc(C)cc2)cnn4C)c1
InChIInChI=1S/C23H21N5O4S2/c1-15-7-9-18(10-8-15)34(31,32)28-21(16-5-4-6-19(11-16)33(29,30)24-2)12-20-22-17(13-25-23(20)28)14-26-27(22)3/h4-14,24H,1-3H3
InChIKeyLUEKLTBUAWMYNB-UHFFFAOYSA-N
MW495.59 g/mol
LogP3.04
Rot. Bonds5

About N-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzenesulfonamide

N-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzenesulfonamide (PubChem CID 67361193) has the molecular formula C23H21N5O4S2 and a molecular weight of 495.59 g/mol. Its IUPAC name is N-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzenesulfonamide
PubChem CID67361193
Molecular FormulaC23H21N5O4S2
Molecular Weight495.59 g/mol
Exact Mass495.10
IUPAC NameN-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-c2cc3c4c(cnc3n2S(=O)(=O)c2ccc(C)cc2)cnn4C)c1
InChIInChI=1S/C23H21N5O4S2/c1-15-7-9-18(10-8-15)34(31,32)28-21(16-5-4-6-19(11-16)33(29,30)24-2)12-20-22-17(13-25-23(20)28)14-26-27(22)3/h4-14,24H,1-3H3
InChIKeyLUEKLTBUAWMYNB-UHFFFAOYSA-N
XLogP3.04
TPSA115.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzenesulfonamide?
The IUPAC name of N-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzenesulfonamide (CID 67361193) is N-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzenesulfonamide?
The canonical SMILES for N-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzenesulfonamide is CNS(=O)(=O)c1cccc(-c2cc3c4c(cnc3n2S(=O)(=O)c2ccc(C)cc2)cnn4C)c1.
What is the InChIKey of N-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzenesulfonamide?
The InChIKey is LUEKLTBUAWMYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4S2/c1-15-7-9-18(10-8-15)34(31,32)28-21(16-5-4-6-19(11-16)33(29,30)24-2)12-20-22-17(13-25-23(20)28)14-26-27(22)3/h4-14,24H,1-3H3.
What are the key properties of N-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzenesulfonamide?
N-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzenesulfonamide has a molecular weight of 495.59 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzenesulfonamide is sourced from PubChem (CID 67361193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).