4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(2-methoxyphenyl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide

C65H48Cl3N9O14S3 — CID 160518161

IUPAC4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(2-methoxyphenyl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1.Cc1ccnc(NS(=O)(=O)c2ccc(NC3=C(Cl)C(=O)c4ccccc4C3=O)cc2)n1.Cc1noc(NS(=O)(=O)c2ccc(NC3=C(Cl)C(=O)c4ccccc4C3=O)cc2)c1C
InChIInChI=1S/C23H17ClN2O5S.C21H15ClN4O4S.C21H16ClN3O5S/c1-31-19-9-5-4-8-18(19)26-32(29,30)15-12-10-14(11-13-15)25-21-20(24)22(27)16-6-2-3-7-17(16)23(21)28;1-12-10-11-23-21(24-12)26-31(29,30)14-8-6-13(7-9-14)25-18-17(22)19(27)15-4-2-3-5-16(15)20(18)28;1-11-12(2)24-30-21(11)25-31(28,29)14-9-7-13(8-10-14)23-18-17(22)19(26)15-5-3-4-6-16(15)20(18)27/h2-13,25-26H,1H3;2-11,25H,1H3,(H,23,24,26);3-10,23,25H,1-2H3
InChIKeyQTXTWKBDNHBJCP-UHFFFAOYSA-N
MW1381.71 g/mol
LogP12.00
Rot. Bonds16

About 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(2-methoxyphenyl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide

4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(2-methoxyphenyl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 160518161) has the molecular formula C65H48Cl3N9O14S3 and a molecular weight of 1381.71 g/mol. Its IUPAC name is 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(2-methoxyphenyl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(2-methoxyphenyl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
PubChem CID160518161
Molecular FormulaC65H48Cl3N9O14S3
Molecular Weight1381.71 g/mol
Exact Mass1379.15
IUPAC Name4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(2-methoxyphenyl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1.Cc1ccnc(NS(=O)(=O)c2ccc(NC3=C(Cl)C(=O)c4ccccc4C3=O)cc2)n1.Cc1noc(NS(=O)(=O)c2ccc(NC3=C(Cl)C(=O)c4ccccc4C3=O)cc2)c1C
InChIInChI=1S/C23H17ClN2O5S.C21H15ClN4O4S.C21H16ClN3O5S/c1-31-19-9-5-4-8-18(19)26-32(29,30)15-12-10-14(11-13-15)25-21-20(24)22(27)16-6-2-3-7-17(16)23(21)28;1-12-10-11-23-21(24-12)26-31(29,30)14-8-6-13(7-9-14)25-18-17(22)19(27)15-4-2-3-5-16(15)20(18)28;1-11-12(2)24-30-21(11)25-31(28,29)14-9-7-13(8-10-14)23-18-17(22)19(26)15-5-3-4-6-16(15)20(18)27/h2-13,25-26H,1H3;2-11,25H,1H3,(H,23,24,26);3-10,23,25H,1-2H3
InChIKeyQTXTWKBDNHBJCP-UHFFFAOYSA-N
XLogP12.00
TPSA338.06 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001381.71
LogP ≤ 512.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(2-methoxyphenyl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(2-methoxyphenyl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(2-methoxyphenyl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide (CID 160518161) is 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(2-methoxyphenyl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(2-methoxyphenyl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(2-methoxyphenyl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide is COc1ccccc1NS(=O)(=O)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1.Cc1ccnc(NS(=O)(=O)c2ccc(NC3=C(Cl)C(=O)c4ccccc4C3=O)cc2)n1.Cc1noc(NS(=O)(=O)c2ccc(NC3=C(Cl)C(=O)c4ccccc4C3=O)cc2)c1C.
What is the InChIKey of 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(2-methoxyphenyl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
The InChIKey is QTXTWKBDNHBJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O5S.C21H15ClN4O4S.C21H16ClN3O5S/c1-31-19-9-5-4-8-18(19)26-32(29,30)15-12-10-14(11-13-15)25-21-20(24)22(27)16-6-2-3-7-17(16)23(21)28;1-12-10-11-23-21(24-12)26-31(29,30)14-8-6-13(7-9-14)25-18-17(22)19(27)15-4-2-3-5-16(15)20(18)28;1-11-12(2)24-30-21(11)25-31(28,29)14-9-7-13(8-10-14)23-18-17(22)19(26)15-5-3-4-6-16(15)20(18)27/h2-13,25-26H,1H3;2-11,25H,1H3,(H,23,24,26);3-10,23,25H,1-2H3.
What are the key properties of 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(2-methoxyphenyl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(2-methoxyphenyl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 1381.71 g/mol, XLogP of 12.00, 16 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(2-methoxyphenyl)benzenesulfonamide;4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 160518161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).