N-benzyl-4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]benzenesulfonamide

C41H28N6O2S2 — CID 44605142

IUPACN-benzyl-4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]benzenesulfonamide
SMILESN#Cc1c(Nc2ccc(S(=O)(=O)NCc3ccccc3)cc2)nc2c(sc3nnc(-c4ccccc4)c(-c4ccccc4)c32)c1-c1ccccc1
InChIInChI=1S/C41H28N6O2S2/c42-25-33-34(28-15-7-2-8-16-28)39-38(36-35(29-17-9-3-10-18-29)37(46-47-41(36)50-39)30-19-11-4-12-20-30)45-40(33)44-31-21-23-32(24-22-31)51(48,49)43-26-27-13-5-1-6-14-27/h1-24,43H,26H2,(H,44,45)
InChIKeyPBEXYPZQIQSOKO-UHFFFAOYSA-N
MW700.85 g/mol
LogP9.33
Rot. Bonds9

About N-benzyl-4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]benzenesulfonamide

N-benzyl-4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]benzenesulfonamide (PubChem CID 44605142) has the molecular formula C41H28N6O2S2 and a molecular weight of 700.85 g/mol. Its IUPAC name is N-benzyl-4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]benzenesulfonamide
PubChem CID44605142
Molecular FormulaC41H28N6O2S2
Molecular Weight700.85 g/mol
Exact Mass700.17
IUPAC NameN-benzyl-4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]benzenesulfonamide
SMILESN#Cc1c(Nc2ccc(S(=O)(=O)NCc3ccccc3)cc2)nc2c(sc3nnc(-c4ccccc4)c(-c4ccccc4)c32)c1-c1ccccc1
InChIInChI=1S/C41H28N6O2S2/c42-25-33-34(28-15-7-2-8-16-28)39-38(36-35(29-17-9-3-10-18-29)37(46-47-41(36)50-39)30-19-11-4-12-20-30)45-40(33)44-31-21-23-32(24-22-31)51(48,49)43-26-27-13-5-1-6-14-27/h1-24,43H,26H2,(H,44,45)
InChIKeyPBEXYPZQIQSOKO-UHFFFAOYSA-N
XLogP9.33
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.85
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-benzyl-4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]-N-(4-methylphenyl)benzenesulfonamide
CID 44605143
4-methoxy-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile
CID 44604731
N-benzyl-4-(4,5-dimethylpyridazin-3-yl)benzenesulfonamide
CID 157019017
4-(benzylsulfamoyl)-N-(4-cyanophenyl)benzamide
CID 109060608
5-amino-2-anilino-7-phenylthieno[3,2-b]pyridine-3,6-dicarbonitrile
CID 4113248
N-benzyl-4-fluorobenzenesulfonamide
CID 835474
4-(diethylamino)-5,12,13-triphenyl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 15309709
N-[4-(4-chlorophenyl)-5-cyano-6-(4-methylanilino)pyrimidin-2-yl]-4-methylbenzenesulfonamide
CID 172636407
N-[(2-amino-4-phenyl-1,3-thiazol-5-yl)methyl]-4-fluorobenzenesulfonamide
CID 156782864
N-benzyl-4-methoxybenzenesulfonamide
CID 741351
4-[(5-cyano-2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 82309079
1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea
CID 4928890

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]benzenesulfonamide?
The IUPAC name of N-benzyl-4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]benzenesulfonamide (CID 44605142) is N-benzyl-4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]benzenesulfonamide?
The canonical SMILES for N-benzyl-4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]benzenesulfonamide is N#Cc1c(Nc2ccc(S(=O)(=O)NCc3ccccc3)cc2)nc2c(sc3nnc(-c4ccccc4)c(-c4ccccc4)c32)c1-c1ccccc1.
What is the InChIKey of N-benzyl-4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]benzenesulfonamide?
The InChIKey is PBEXYPZQIQSOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N6O2S2/c42-25-33-34(28-15-7-2-8-16-28)39-38(36-35(29-17-9-3-10-18-29)37(46-47-41(36)50-39)30-19-11-4-12-20-30)45-40(33)44-31-21-23-32(24-22-31)51(48,49)43-26-27-13-5-1-6-14-27/h1-24,43H,26H2,(H,44,45).
What are the key properties of N-benzyl-4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]benzenesulfonamide?
N-benzyl-4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]benzenesulfonamide has a molecular weight of 700.85 g/mol, XLogP of 9.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]benzenesulfonamide is sourced from PubChem (CID 44605142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).