4-[(10,12-dimethyl-11-oxospiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide

C22H26N6O3S — CID 162360168

IUPAC4-[(10,12-dimethyl-11-oxospiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide
SMILESCC1C(=O)N(C)c2cc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc3n2C12CCCCC2
InChIInChI=1S/C22H26N6O3S/c1-14-20(29)27(2)18-12-15-13-24-21(25-16-6-8-17(9-7-16)32(23,30)31)26-19(15)28(18)22(14)10-4-3-5-11-22/h6-9,12-14H,3-5,10-11H2,1-2H3,(H2,23,30,31)(H,24,25,26)
InChIKeyFLIVKVQMXOAQAK-UHFFFAOYSA-N
MW454.56 g/mol
LogP3.09
Rot. Bonds3

About 4-[(10,12-dimethyl-11-oxospiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide

4-[(10,12-dimethyl-11-oxospiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide (PubChem CID 162360168) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is 4-[(10,12-dimethyl-11-oxospiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(10,12-dimethyl-11-oxospiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide
PubChem CID162360168
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name4-[(10,12-dimethyl-11-oxospiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide
SMILESCC1C(=O)N(C)c2cc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc3n2C12CCCCC2
InChIInChI=1S/C22H26N6O3S/c1-14-20(29)27(2)18-12-15-13-24-21(25-16-6-8-17(9-7-16)32(23,30)31)26-19(15)28(18)22(14)10-4-3-5-11-22/h6-9,12-14H,3-5,10-11H2,1-2H3,(H2,23,30,31)(H,24,25,26)
InChIKeyFLIVKVQMXOAQAK-UHFFFAOYSA-N
XLogP3.09
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(10,12-dimethyl-11-oxospiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide with MolForge

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Related Compounds

CID 162360412
CID 162360412
N-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
CID 155553628
N-[2-(benzenesulfonamido)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
CID 155559093
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylbutanamide
CID 2915170
2-phenyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 3148017
4-amino-N-[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-N-phenylbenzenesulfonamide
CID 10885807
2-[3-(methanesulfonamido)phenyl]-N-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]acetamide
CID 11668988
2-[4-[4-(2-aminoethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]acetamide
CID 24985283
N-[5-(1-acetylpyrrolo[2,3-b]pyridin-5-yl)-2-chloro-3-pyridinyl]benzenesulfonamide
CID 141754900
N-[2-butyl-3-[[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]pentanamide
CID 9809637
Pentanoic acid [2-butyl-3-(2''-hexanoylsulfamoyl-biphenyl-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-6-yl]-amide
CID 44310069
(S)-4-((6'-(fluoromethyl)-8'-oxo-7',8'-dihydro-6'H-spiro[cyclohexane-1,9'-pyrazino[1'2':1,5]pyrrolo[2,3-d]pyrimidin]-2'-yl)amino)benzenesulfonamide
CID 162360272

Frequently Asked Questions

What is the IUPAC name of 4-[(10,12-dimethyl-11-oxospiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide?
The IUPAC name of 4-[(10,12-dimethyl-11-oxospiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide (CID 162360168) is 4-[(10,12-dimethyl-11-oxospiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide.
What is the SMILES notation for 4-[(10,12-dimethyl-11-oxospiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide?
The canonical SMILES for 4-[(10,12-dimethyl-11-oxospiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide is CC1C(=O)N(C)c2cc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc3n2C12CCCCC2.
What is the InChIKey of 4-[(10,12-dimethyl-11-oxospiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide?
The InChIKey is FLIVKVQMXOAQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-14-20(29)27(2)18-12-15-13-24-21(25-16-6-8-17(9-7-16)32(23,30)31)26-19(15)28(18)22(14)10-4-3-5-11-22/h6-9,12-14H,3-5,10-11H2,1-2H3,(H2,23,30,31)(H,24,25,26).
What are the key properties of 4-[(10,12-dimethyl-11-oxospiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide?
4-[(10,12-dimethyl-11-oxospiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide has a molecular weight of 454.56 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(10,12-dimethyl-11-oxospiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide is sourced from PubChem (CID 162360168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).