N-[4-[1-(benzenesulfonyl)-4,5-dioxoindol-3-yl]phenyl]acetamide;1-(benzenesulfonyl)-3-(4-nitrophenyl)indole-4,5-dione;N-[4-(1-methylsulfonyl-4,5-dioxoindol-3-yl)phenyl]acetamide;1-methylsulfonyl-3-(4-nitrophenyl)indole-4,5-dione

C74H52N8O22S4 — CID 158159959

IUPACN-[4-[1-(benzenesulfonyl)-4,5-dioxoindol-3-yl]phenyl]acetamide;1-(benzenesulfonyl)-3-(4-nitrophenyl)indole-4,5-dione;N-[4-(1-methylsulfonyl-4,5-dioxoindol-3-yl)phenyl]acetamide;1-methylsulfonyl-3-(4-nitrophenyl)indole-4,5-dione
SMILESCC(=O)Nc1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3c2C(=O)C(=O)C=C3)cc1.CC(=O)Nc1ccc(-c2cn(S(C)(=O)=O)c3c2C(=O)C(=O)C=C3)cc1.CS(=O)(=O)n1cc(-c2ccc([N+](=O)[O-])cc2)c2c1C=CC(=O)C2=O.O=C1C=Cc2c(c(-c3ccc([N+](=O)[O-])cc3)cn2S(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C22H16N2O5S.C20H12N2O6S.C17H14N2O5S.C15H10N2O6S/c1-14(25)23-16-9-7-15(8-10-16)18-13-24(19-11-12-20(26)22(27)21(18)19)30(28,29)17-5-3-2-4-6-17;23-18-11-10-17-19(20(18)24)16(13-6-8-14(9-7-13)22(25)26)12-21(17)29(27,28)15-4-2-1-3-5-15;1-10(20)18-12-5-3-11(4-6-12)13-9-19(25(2,23)24)14-7-8-15(21)17(22)16(13)14;1-24(22,23)16-8-11(9-2-4-10(5-3-9)17(20)21)14-12(16)6-7-13(18)15(14)19/h2-13H,1H3,(H,23,25);1-12H;3-9H,1-2H3,(H,18,20);2-8H,1H3
InChIKeyFWDLHCJUCLMOAC-UHFFFAOYSA-N
MW1533.53 g/mol
LogP9.56
Rot. Bonds14

About N-[4-[1-(benzenesulfonyl)-4,5-dioxoindol-3-yl]phenyl]acetamide;1-(benzenesulfonyl)-3-(4-nitrophenyl)indole-4,5-dione;N-[4-(1-methylsulfonyl-4,5-dioxoindol-3-yl)phenyl]acetamide;1-methylsulfonyl-3-(4-nitrophenyl)indole-4,5-dione

N-[4-[1-(benzenesulfonyl)-4,5-dioxoindol-3-yl]phenyl]acetamide;1-(benzenesulfonyl)-3-(4-nitrophenyl)indole-4,5-dione;N-[4-(1-methylsulfonyl-4,5-dioxoindol-3-yl)phenyl]acetamide;1-methylsulfonyl-3-(4-nitrophenyl)indole-4,5-dione (PubChem CID 158159959) has the molecular formula C74H52N8O22S4 and a molecular weight of 1533.53 g/mol. Its IUPAC name is N-[4-[1-(benzenesulfonyl)-4,5-dioxoindol-3-yl]phenyl]acetamide;1-(benzenesulfonyl)-3-(4-nitrophenyl)indole-4,5-dione;N-[4-(1-methylsulfonyl-4,5-dioxoindol-3-yl)phenyl]acetamide;1-methylsulfonyl-3-(4-nitrophenyl)indole-4,5-dione.

Molecular Properties

Compound NameN-[4-[1-(benzenesulfonyl)-4,5-dioxoindol-3-yl]phenyl]acetamide;1-(benzenesulfonyl)-3-(4-nitrophenyl)indole-4,5-dione;N-[4-(1-methylsulfonyl-4,5-dioxoindol-3-yl)phenyl]acetamide;1-methylsulfonyl-3-(4-nitrophenyl)indole-4,5-dione
PubChem CID158159959
Molecular FormulaC74H52N8O22S4
Molecular Weight1533.53 g/mol
Exact Mass1532.21
IUPAC NameN-[4-[1-(benzenesulfonyl)-4,5-dioxoindol-3-yl]phenyl]acetamide;1-(benzenesulfonyl)-3-(4-nitrophenyl)indole-4,5-dione;N-[4-(1-methylsulfonyl-4,5-dioxoindol-3-yl)phenyl]acetamide;1-methylsulfonyl-3-(4-nitrophenyl)indole-4,5-dione
SMILESCC(=O)Nc1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3c2C(=O)C(=O)C=C3)cc1.CC(=O)Nc1ccc(-c2cn(S(C)(=O)=O)c3c2C(=O)C(=O)C=C3)cc1.CS(=O)(=O)n1cc(-c2ccc([N+](=O)[O-])cc2)c2c1C=CC(=O)C2=O.O=C1C=Cc2c(c(-c3ccc([N+](=O)[O-])cc3)cn2S(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C22H16N2O5S.C20H12N2O6S.C17H14N2O5S.C15H10N2O6S/c1-14(25)23-16-9-7-15(8-10-16)18-13-24(19-11-12-20(26)22(27)21(18)19)30(28,29)17-5-3-2-4-6-17;23-18-11-10-17-19(20(18)24)16(13-6-8-14(9-7-13)22(25)26)12-21(17)29(27,28)15-4-2-1-3-5-15;1-10(20)18-12-5-3-11(4-6-12)13-9-19(25(2,23)24)14-7-8-15(21)17(22)16(13)14;1-24(22,23)16-8-11(9-2-4-10(5-3-9)17(20)21)14-12(16)6-7-13(18)15(14)19/h2-13H,1H3,(H,23,25);1-12H;3-9H,1-2H3,(H,18,20);2-8H,1H3
InChIKeyFWDLHCJUCLMOAC-UHFFFAOYSA-N
XLogP9.56
TPSA437.32 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds14
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001533.53
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(benzenesulfonyl)-4,5-dioxoindol-3-yl]phenyl]acetamide;1-(benzenesulfonyl)-3-(4-nitrophenyl)indole-4,5-dione;N-[4-(1-methylsulfonyl-4,5-dioxoindol-3-yl)phenyl]acetamide;1-methylsulfonyl-3-(4-nitrophenyl)indole-4,5-dione?
The IUPAC name of N-[4-[1-(benzenesulfonyl)-4,5-dioxoindol-3-yl]phenyl]acetamide;1-(benzenesulfonyl)-3-(4-nitrophenyl)indole-4,5-dione;N-[4-(1-methylsulfonyl-4,5-dioxoindol-3-yl)phenyl]acetamide;1-methylsulfonyl-3-(4-nitrophenyl)indole-4,5-dione (CID 158159959) is N-[4-[1-(benzenesulfonyl)-4,5-dioxoindol-3-yl]phenyl]acetamide;1-(benzenesulfonyl)-3-(4-nitrophenyl)indole-4,5-dione;N-[4-(1-methylsulfonyl-4,5-dioxoindol-3-yl)phenyl]acetamide;1-methylsulfonyl-3-(4-nitrophenyl)indole-4,5-dione.
What is the SMILES notation for N-[4-[1-(benzenesulfonyl)-4,5-dioxoindol-3-yl]phenyl]acetamide;1-(benzenesulfonyl)-3-(4-nitrophenyl)indole-4,5-dione;N-[4-(1-methylsulfonyl-4,5-dioxoindol-3-yl)phenyl]acetamide;1-methylsulfonyl-3-(4-nitrophenyl)indole-4,5-dione?
The canonical SMILES for N-[4-[1-(benzenesulfonyl)-4,5-dioxoindol-3-yl]phenyl]acetamide;1-(benzenesulfonyl)-3-(4-nitrophenyl)indole-4,5-dione;N-[4-(1-methylsulfonyl-4,5-dioxoindol-3-yl)phenyl]acetamide;1-methylsulfonyl-3-(4-nitrophenyl)indole-4,5-dione is CC(=O)Nc1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3c2C(=O)C(=O)C=C3)cc1.CC(=O)Nc1ccc(-c2cn(S(C)(=O)=O)c3c2C(=O)C(=O)C=C3)cc1.CS(=O)(=O)n1cc(-c2ccc([N+](=O)[O-])cc2)c2c1C=CC(=O)C2=O.O=C1C=Cc2c(c(-c3ccc([N+](=O)[O-])cc3)cn2S(=O)(=O)c2ccccc2)C1=O.
What is the InChIKey of N-[4-[1-(benzenesulfonyl)-4,5-dioxoindol-3-yl]phenyl]acetamide;1-(benzenesulfonyl)-3-(4-nitrophenyl)indole-4,5-dione;N-[4-(1-methylsulfonyl-4,5-dioxoindol-3-yl)phenyl]acetamide;1-methylsulfonyl-3-(4-nitrophenyl)indole-4,5-dione?
The InChIKey is FWDLHCJUCLMOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5S.C20H12N2O6S.C17H14N2O5S.C15H10N2O6S/c1-14(25)23-16-9-7-15(8-10-16)18-13-24(19-11-12-20(26)22(27)21(18)19)30(28,29)17-5-3-2-4-6-17;23-18-11-10-17-19(20(18)24)16(13-6-8-14(9-7-13)22(25)26)12-21(17)29(27,28)15-4-2-1-3-5-15;1-10(20)18-12-5-3-11(4-6-12)13-9-19(25(2,23)24)14-7-8-15(21)17(22)16(13)14;1-24(22,23)16-8-11(9-2-4-10(5-3-9)17(20)21)14-12(16)6-7-13(18)15(14)19/h2-13H,1H3,(H,23,25);1-12H;3-9H,1-2H3,(H,18,20);2-8H,1H3.
What are the key properties of N-[4-[1-(benzenesulfonyl)-4,5-dioxoindol-3-yl]phenyl]acetamide;1-(benzenesulfonyl)-3-(4-nitrophenyl)indole-4,5-dione;N-[4-(1-methylsulfonyl-4,5-dioxoindol-3-yl)phenyl]acetamide;1-methylsulfonyl-3-(4-nitrophenyl)indole-4,5-dione?
N-[4-[1-(benzenesulfonyl)-4,5-dioxoindol-3-yl]phenyl]acetamide;1-(benzenesulfonyl)-3-(4-nitrophenyl)indole-4,5-dione;N-[4-(1-methylsulfonyl-4,5-dioxoindol-3-yl)phenyl]acetamide;1-methylsulfonyl-3-(4-nitrophenyl)indole-4,5-dione has a molecular weight of 1533.53 g/mol, XLogP of 9.56, 14 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(benzenesulfonyl)-4,5-dioxoindol-3-yl]phenyl]acetamide;1-(benzenesulfonyl)-3-(4-nitrophenyl)indole-4,5-dione;N-[4-(1-methylsulfonyl-4,5-dioxoindol-3-yl)phenyl]acetamide;1-methylsulfonyl-3-(4-nitrophenyl)indole-4,5-dione is sourced from PubChem (CID 158159959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).