4-tert-butyl-N-[7-chloro-2-(1,5-dimethylpyrazol-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-4-yl]benzenesulfonamide;methyl 5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-1-methyl-4H-pyrazol-1-ium-3-carboxylate

C68H65Cl3N11O14S4+ — CID 158344438

IUPAC4-tert-butyl-N-[7-chloro-2-(1,5-dimethylpyrazol-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-4-yl]benzenesulfonamide;methyl 5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-1-methyl-4H-pyrazol-1-ium-3-carboxylate
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(c2nccs2)C3=O)cc1.COC(=O)C1=N[N+](C)=C(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)C1.Cc1cc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)nn1C
InChIInChI=1S/C24H23ClN4O6S.C23H23ClN4O4S.C21H18ClN3O4S2/c1-24(2,3)13-6-8-14(9-7-13)36(33,34)27-16-11-10-15(25)19-20(16)22(31)29(21(19)30)18-12-17(23(32)35-5)26-28(18)4;1-13-12-18(25-27(13)5)28-21(29)19-16(24)10-11-17(20(19)22(28)30)26-33(31,32)15-8-6-14(7-9-15)23(2,3)4;1-21(2,3)12-4-6-13(7-5-12)31(28,29)24-15-9-8-14(22)16-17(15)19(27)25(18(16)26)20-23-10-11-30-20/h6-11H,12H2,1-5H3;6-12,26H,1-5H3;4-11,24H,1-3H3/p+1
InChIKeyHZCDCCACFDQYMN-UHFFFAOYSA-O
MW1494.96 g/mol
LogP11.98
Rot. Bonds12

About 4-tert-butyl-N-[7-chloro-2-(1,5-dimethylpyrazol-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-4-yl]benzenesulfonamide;methyl 5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-1-methyl-4H-pyrazol-1-ium-3-carboxylate

4-tert-butyl-N-[7-chloro-2-(1,5-dimethylpyrazol-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-4-yl]benzenesulfonamide;methyl 5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-1-methyl-4H-pyrazol-1-ium-3-carboxylate (PubChem CID 158344438) has the molecular formula C68H65Cl3N11O14S4+ and a molecular weight of 1494.96 g/mol. Its IUPAC name is 4-tert-butyl-N-[7-chloro-2-(1,5-dimethylpyrazol-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-4-yl]benzenesulfonamide;methyl 5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-1-methyl-4H-pyrazol-1-ium-3-carboxylate.

Molecular Properties

Compound Name4-tert-butyl-N-[7-chloro-2-(1,5-dimethylpyrazol-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-4-yl]benzenesulfonamide;methyl 5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-1-methyl-4H-pyrazol-1-ium-3-carboxylate
PubChem CID158344438
Molecular FormulaC68H65Cl3N11O14S4+
Molecular Weight1494.96 g/mol
Exact Mass1492.27
IUPAC Name4-tert-butyl-N-[7-chloro-2-(1,5-dimethylpyrazol-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-4-yl]benzenesulfonamide;methyl 5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-1-methyl-4H-pyrazol-1-ium-3-carboxylate
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(c2nccs2)C3=O)cc1.COC(=O)C1=N[N+](C)=C(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)C1.Cc1cc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)nn1C
InChIInChI=1S/C24H23ClN4O6S.C23H23ClN4O4S.C21H18ClN3O4S2/c1-24(2,3)13-6-8-14(9-7-13)36(33,34)27-16-11-10-15(25)19-20(16)22(31)29(21(19)30)18-12-17(23(32)35-5)26-28(18)4;1-13-12-18(25-27(13)5)28-21(29)19-16(24)10-11-17(20(19)22(28)30)26-33(31,32)15-8-6-14(7-9-15)23(2,3)4;1-21(2,3)12-4-6-13(7-5-12)31(28,29)24-15-9-8-14(22)16-17(15)19(27)25(18(16)26)20-23-10-11-30-20/h6-11H,12H2,1-5H3;6-12,26H,1-5H3;4-11,24H,1-3H3/p+1
InChIKeyHZCDCCACFDQYMN-UHFFFAOYSA-O
XLogP11.98
TPSA323.03 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001494.96
LogP ≤ 511.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-tert-butyl-N-[7-chloro-2-(1,5-dimethylpyrazol-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-4-yl]benzenesulfonamide;methyl 5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-1-methyl-4H-pyrazol-1-ium-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[7-chloro-2-(1,5-dimethylpyrazol-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-4-yl]benzenesulfonamide;methyl 5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-1-methyl-4H-pyrazol-1-ium-3-carboxylate?
The IUPAC name of 4-tert-butyl-N-[7-chloro-2-(1,5-dimethylpyrazol-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-4-yl]benzenesulfonamide;methyl 5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-1-methyl-4H-pyrazol-1-ium-3-carboxylate (CID 158344438) is 4-tert-butyl-N-[7-chloro-2-(1,5-dimethylpyrazol-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-4-yl]benzenesulfonamide;methyl 5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-1-methyl-4H-pyrazol-1-ium-3-carboxylate.
What is the SMILES notation for 4-tert-butyl-N-[7-chloro-2-(1,5-dimethylpyrazol-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-4-yl]benzenesulfonamide;methyl 5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-1-methyl-4H-pyrazol-1-ium-3-carboxylate?
The canonical SMILES for 4-tert-butyl-N-[7-chloro-2-(1,5-dimethylpyrazol-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-4-yl]benzenesulfonamide;methyl 5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-1-methyl-4H-pyrazol-1-ium-3-carboxylate is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(c2nccs2)C3=O)cc1.COC(=O)C1=N[N+](C)=C(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)C1.Cc1cc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)nn1C.
What is the InChIKey of 4-tert-butyl-N-[7-chloro-2-(1,5-dimethylpyrazol-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-4-yl]benzenesulfonamide;methyl 5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-1-methyl-4H-pyrazol-1-ium-3-carboxylate?
The InChIKey is HZCDCCACFDQYMN-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23ClN4O6S.C23H23ClN4O4S.C21H18ClN3O4S2/c1-24(2,3)13-6-8-14(9-7-13)36(33,34)27-16-11-10-15(25)19-20(16)22(31)29(21(19)30)18-12-17(23(32)35-5)26-28(18)4;1-13-12-18(25-27(13)5)28-21(29)19-16(24)10-11-17(20(19)22(28)30)26-33(31,32)15-8-6-14(7-9-15)23(2,3)4;1-21(2,3)12-4-6-13(7-5-12)31(28,29)24-15-9-8-14(22)16-17(15)19(27)25(18(16)26)20-23-10-11-30-20/h6-11H,12H2,1-5H3;6-12,26H,1-5H3;4-11,24H,1-3H3/p+1.
What are the key properties of 4-tert-butyl-N-[7-chloro-2-(1,5-dimethylpyrazol-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-4-yl]benzenesulfonamide;methyl 5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-1-methyl-4H-pyrazol-1-ium-3-carboxylate?
4-tert-butyl-N-[7-chloro-2-(1,5-dimethylpyrazol-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-4-yl]benzenesulfonamide;methyl 5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-1-methyl-4H-pyrazol-1-ium-3-carboxylate has a molecular weight of 1494.96 g/mol, XLogP of 11.98, 12 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[7-chloro-2-(1,5-dimethylpyrazol-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(1,3-thiazol-2-yl)isoindol-4-yl]benzenesulfonamide;methyl 5-[4-[(4-tert-butylphenyl)sulfonylamino]-7-chloro-1,3-dioxoisoindol-2-yl]-1-methyl-4H-pyrazol-1-ium-3-carboxylate is sourced from PubChem (CID 158344438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).