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-nitrophenyl)benzenesulfonamide

C40H25N7O4S2 — CID 44605331

IUPAC4-[(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-nitrophenyl)benzenesulfonamide
SMILESN#Cc1c(Nc2ccc(S(=O)(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)nc2c(sc3nnc(-c4ccccc4)c(-c4ccccc4)c32)c1-c1ccccc1
InChIInChI=1S/C40H25N7O4S2/c41-24-32-33(25-10-4-1-5-11-25)38-37(35-34(26-12-6-2-7-13-26)36(44-45-40(35)52-38)27-14-8-3-9-15-27)43-39(32)42-28-18-22-31(23-19-28)53(50,51)46-29-16-20-30(21-17-29)47(48)49/h1-23,46H,(H,42,43)
InChIKeyFZMMKPHOYONVGD-UHFFFAOYSA-N
MW731.82 g/mol
LogP9.56
Rot. Bonds9

About 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-nitrophenyl)benzenesulfonamide

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-nitrophenyl)benzenesulfonamide (PubChem CID 44605331) has the molecular formula C40H25N7O4S2 and a molecular weight of 731.82 g/mol. Its IUPAC name is 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-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(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-nitrophenyl)benzenesulfonamide
PubChem CID44605331
Molecular FormulaC40H25N7O4S2
Molecular Weight731.82 g/mol
Exact Mass731.14
IUPAC Name4-[(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-nitrophenyl)benzenesulfonamide
SMILESN#Cc1c(Nc2ccc(S(=O)(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)nc2c(sc3nnc(-c4ccccc4)c(-c4ccccc4)c32)c1-c1ccccc1
InChIInChI=1S/C40H25N7O4S2/c41-24-32-33(25-10-4-1-5-11-25)38-37(35-34(26-12-6-2-7-13-26)36(44-45-40(35)52-38)27-14-8-3-9-15-27)43-39(32)42-28-18-22-31(23-19-28)53(50,51)46-29-16-20-30(21-17-29)47(48)49/h1-23,46H,(H,42,43)
InChIKeyFZMMKPHOYONVGD-UHFFFAOYSA-N
XLogP9.56
TPSA163.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.82
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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-nitrophenyl)benzenesulfonamide with MolForge

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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
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
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
4-(4-nitroanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile
CID 118733311
4-[(5-cyano-2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 82309079
4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzenesulfonamide
CID 17380466
N-[4-(benzenesulfonamido)phenyl]-4-nitrobenzamide
CID 4230434
1-[4-[4-(benzenesulfonamido)phenyl]sulfonylphenyl]-3-(4-nitrophenyl)urea
CID 156902705
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-nitrobenzenesulfonamide
CID 122297886
N-[4-(4-chlorophenyl)-5-cyano-6-(4-methylanilino)pyrimidin-2-yl]-4-methylbenzenesulfonamide
CID 172636407
N-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2219506
2-[4-[4-[(4-nitrophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid
CID 71539985

Frequently Asked Questions

What is the IUPAC name of 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-nitrophenyl)benzenesulfonamide?
The IUPAC name of 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-nitrophenyl)benzenesulfonamide (CID 44605331) is 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-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for 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-nitrophenyl)benzenesulfonamide?
The canonical SMILES for 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-nitrophenyl)benzenesulfonamide is N#Cc1c(Nc2ccc(S(=O)(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)nc2c(sc3nnc(-c4ccccc4)c(-c4ccccc4)c32)c1-c1ccccc1.
What is the InChIKey of 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-nitrophenyl)benzenesulfonamide?
The InChIKey is FZMMKPHOYONVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N7O4S2/c41-24-32-33(25-10-4-1-5-11-25)38-37(35-34(26-12-6-2-7-13-26)36(44-45-40(35)52-38)27-14-8-3-9-15-27)43-39(32)42-28-18-22-31(23-19-28)53(50,51)46-29-16-20-30(21-17-29)47(48)49/h1-23,46H,(H,42,43).
What are the key properties of 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-nitrophenyl)benzenesulfonamide?
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-nitrophenyl)benzenesulfonamide has a molecular weight of 731.82 g/mol, XLogP of 9.56, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 44605331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).