4-methyl-N-[(2Z,9Z)-13-[(4-methylphenyl)sulfonylamino]-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(11),2,4(8),9-tetraen-6-yl]benzenesulfonamide

C26H28N4O4S2 — CID 134983474

IUPAC4-methyl-N-[(2Z,9Z)-13-[(4-methylphenyl)sulfonylamino]-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(11),2,4(8),9-tetraen-6-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN2CC3=C(/C=C\C4=C(/C=C\3)CN(NS(=O)(=O)c3ccc(C)cc3)C4)C2)cc1
InChIInChI=1S/C26H28N4O4S2/c1-19-3-11-25(12-4-19)35(31,32)27-29-15-21-7-9-23-17-30(18-24(23)10-8-22(21)16-29)28-36(33,34)26-13-5-20(2)6-14-26/h3-14,27-28H,15-18H2,1-2H3/b9-7-,10-8-,21-7-,22-8-,23-9-,24-10-
InChIKeyOCXPGVCXRSCBGO-IMSXYYSFSA-N
MW524.67 g/mol
LogP2.74
Rot. Bonds6

About 4-methyl-N-[(2Z,9Z)-13-[(4-methylphenyl)sulfonylamino]-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(11),2,4(8),9-tetraen-6-yl]benzenesulfonamide

4-methyl-N-[(2Z,9Z)-13-[(4-methylphenyl)sulfonylamino]-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(11),2,4(8),9-tetraen-6-yl]benzenesulfonamide (PubChem CID 134983474) has the molecular formula C26H28N4O4S2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 4-methyl-N-[(2Z,9Z)-13-[(4-methylphenyl)sulfonylamino]-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(11),2,4(8),9-tetraen-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(2Z,9Z)-13-[(4-methylphenyl)sulfonylamino]-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(11),2,4(8),9-tetraen-6-yl]benzenesulfonamide
PubChem CID134983474
Molecular FormulaC26H28N4O4S2
Molecular Weight524.67 g/mol
Exact Mass524.16
IUPAC Name4-methyl-N-[(2Z,9Z)-13-[(4-methylphenyl)sulfonylamino]-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(11),2,4(8),9-tetraen-6-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN2CC3=C(/C=C\C4=C(/C=C\3)CN(NS(=O)(=O)c3ccc(C)cc3)C4)C2)cc1
InChIInChI=1S/C26H28N4O4S2/c1-19-3-11-25(12-4-19)35(31,32)27-29-15-21-7-9-23-17-30(18-24(23)10-8-22(21)16-29)28-36(33,34)26-13-5-20(2)6-14-26/h3-14,27-28H,15-18H2,1-2H3/b9-7-,10-8-,21-7-,22-8-,23-9-,24-10-
InChIKeyOCXPGVCXRSCBGO-IMSXYYSFSA-N
XLogP2.74
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-methyl-N-[(2Z,9Z)-13-[(4-methylphenyl)sulfonylamino]-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(11),2,4(8),9-tetraen-6-yl]benzenesulfonamide with MolForge

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Related Compounds

N-(5-ethyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylbenzenesulfonamide
CID 10378936
N-[(1R,6R)-12-azatricyclo[4.4.3.01,6]trideca-2,4-dien-12-yl]-4-methylbenzenesulfonamide
CID 98163684
4-methyl-N-oxidobenzenesulfonamide
CID 141387140
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
4-methylbenzenesulfonohydrazide
CID 15303
N-tert-butyl-4-methylbenzenesulfonamide;ethane
CID 143460137
4-[(4-methylpiperazin-1-yl)sulfamoyl]benzenesulfonyl fluoride
CID 114958433
1-(4-methylphenyl)sulfonyl-3-pyrrolidin-1-ylurea
CID 23275206
N-(12-azatricyclo[4.4.3.01,6]tridec-2-en-12-yl)-4-methylbenzenesulfonamide
CID 90482414
N-[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-2-en-12-yl]-4-methylbenzenesulfonamide
CID 98163683
4-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 1241617

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2Z,9Z)-13-[(4-methylphenyl)sulfonylamino]-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(11),2,4(8),9-tetraen-6-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(2Z,9Z)-13-[(4-methylphenyl)sulfonylamino]-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(11),2,4(8),9-tetraen-6-yl]benzenesulfonamide (CID 134983474) is 4-methyl-N-[(2Z,9Z)-13-[(4-methylphenyl)sulfonylamino]-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(11),2,4(8),9-tetraen-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(2Z,9Z)-13-[(4-methylphenyl)sulfonylamino]-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(11),2,4(8),9-tetraen-6-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(2Z,9Z)-13-[(4-methylphenyl)sulfonylamino]-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(11),2,4(8),9-tetraen-6-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NN2CC3=C(/C=C\C4=C(/C=C\3)CN(NS(=O)(=O)c3ccc(C)cc3)C4)C2)cc1.
What is the InChIKey of 4-methyl-N-[(2Z,9Z)-13-[(4-methylphenyl)sulfonylamino]-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(11),2,4(8),9-tetraen-6-yl]benzenesulfonamide?
The InChIKey is OCXPGVCXRSCBGO-IMSXYYSFSA-N. The full InChI is InChI=1S/C26H28N4O4S2/c1-19-3-11-25(12-4-19)35(31,32)27-29-15-21-7-9-23-17-30(18-24(23)10-8-22(21)16-29)28-36(33,34)26-13-5-20(2)6-14-26/h3-14,27-28H,15-18H2,1-2H3/b9-7-,10-8-,21-7-,22-8-,23-9-,24-10-.
What are the key properties of 4-methyl-N-[(2Z,9Z)-13-[(4-methylphenyl)sulfonylamino]-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(11),2,4(8),9-tetraen-6-yl]benzenesulfonamide?
4-methyl-N-[(2Z,9Z)-13-[(4-methylphenyl)sulfonylamino]-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(11),2,4(8),9-tetraen-6-yl]benzenesulfonamide has a molecular weight of 524.67 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2Z,9Z)-13-[(4-methylphenyl)sulfonylamino]-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(11),2,4(8),9-tetraen-6-yl]benzenesulfonamide is sourced from PubChem (CID 134983474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).