3,5-dichloro-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-hydroxybenzenesulfonamide

C18H16Cl2N4O5S2 — CID 74228383

IUPAC3,5-dichloro-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-hydroxybenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)cc2)nc(C)n1
InChIInChI=1S/C18H16Cl2N4O5S2/c1-10-7-17(22-11(2)21-10)24-30(26,27)14-5-3-13(4-6-14)23-31(28,29)16-9-12(19)8-15(20)18(16)25/h3-9,23,25H,1-2H3,(H,21,22,24)
InChIKeyVDXYNSPHUBREDE-UHFFFAOYSA-N
MW503.39 g/mol
LogP3.71
Rot. Bonds6

About 3,5-dichloro-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-hydroxybenzenesulfonamide

3,5-dichloro-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-hydroxybenzenesulfonamide (PubChem CID 74228383) has the molecular formula C18H16Cl2N4O5S2 and a molecular weight of 503.39 g/mol. Its IUPAC name is 3,5-dichloro-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-hydroxybenzenesulfonamide
PubChem CID74228383
Molecular FormulaC18H16Cl2N4O5S2
Molecular Weight503.39 g/mol
Exact Mass501.99
IUPAC Name3,5-dichloro-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-hydroxybenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)cc2)nc(C)n1
InChIInChI=1S/C18H16Cl2N4O5S2/c1-10-7-17(22-11(2)21-10)24-30(26,27)14-5-3-13(4-6-14)23-31(28,29)16-9-12(19)8-15(20)18(16)25/h3-9,23,25H,1-2H3,(H,21,22,24)
InChIKeyVDXYNSPHUBREDE-UHFFFAOYSA-N
XLogP3.71
TPSA138.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.39
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2,5-dimethylbenzenesulfonamide
CID 19683795
5-chloro-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]thiophene-2-sulfonamide
CID 19683779
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide
CID 4146785
2-(4-chlorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]acetamide
CID 5008824
1-(2-chlorophenyl)-3-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]urea
CID 4803264
methyl N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamate
CID 4586210
Benzenesulfonamide, 4-amino-N-(2,6-dimethyl-4-pyrimidinyl)-, sodium salt (1:1)
CID 66643389
1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-phenylurea
CID 4563892
3,5-dichloro-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-4-methoxybenzamide
CID 2206745
3-(2,6-dichlorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
CID 4085162
3,5-dichloro-N-(6-chloro-3-pyridinyl)-2-hydroxybenzenesulfonamide
CID 74227839
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]pyridine-2-carboxamide
CID 19224265

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-hydroxybenzenesulfonamide?
The IUPAC name of 3,5-dichloro-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-hydroxybenzenesulfonamide (CID 74228383) is 3,5-dichloro-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-hydroxybenzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-hydroxybenzenesulfonamide?
The canonical SMILES for 3,5-dichloro-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-hydroxybenzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)cc2)nc(C)n1.
What is the InChIKey of 3,5-dichloro-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-hydroxybenzenesulfonamide?
The InChIKey is VDXYNSPHUBREDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O5S2/c1-10-7-17(22-11(2)21-10)24-30(26,27)14-5-3-13(4-6-14)23-31(28,29)16-9-12(19)8-15(20)18(16)25/h3-9,23,25H,1-2H3,(H,21,22,24).
What are the key properties of 3,5-dichloro-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-hydroxybenzenesulfonamide?
3,5-dichloro-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-hydroxybenzenesulfonamide has a molecular weight of 503.39 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 74228383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).