1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methylphenyl]-3-(4-methylphenyl)sulfonylurea

C22H20N4O5S2 — CID 11755084

IUPAC1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methylphenyl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(C)c(C3=NS(=O)(=O)c4ccccc4N3)c2)cc1
InChIInChI=1S/C22H20N4O5S2/c1-14-7-11-17(12-8-14)32(28,29)26-22(27)23-16-10-9-15(2)18(13-16)21-24-19-5-3-4-6-20(19)33(30,31)25-21/h3-13H,1-2H3,(H,24,25)(H2,23,26,27)
InChIKeyDQKCOIQPLGFRBO-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.37
Rot. Bonds4

About 1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methylphenyl]-3-(4-methylphenyl)sulfonylurea

1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methylphenyl]-3-(4-methylphenyl)sulfonylurea (PubChem CID 11755084) has the molecular formula C22H20N4O5S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methylphenyl]-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methylphenyl]-3-(4-methylphenyl)sulfonylurea
PubChem CID11755084
Molecular FormulaC22H20N4O5S2
Molecular Weight484.56 g/mol
Exact Mass484.09
IUPAC Name1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methylphenyl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(C)c(C3=NS(=O)(=O)c4ccccc4N3)c2)cc1
InChIInChI=1S/C22H20N4O5S2/c1-14-7-11-17(12-8-14)32(28,29)26-22(27)23-16-10-9-15(2)18(13-16)21-24-19-5-3-4-6-20(19)33(30,31)25-21/h3-13H,1-2H3,(H,24,25)(H2,23,26,27)
InChIKeyDQKCOIQPLGFRBO-UHFFFAOYSA-N
XLogP3.37
TPSA133.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-bromo-3-methylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 2375417
1-(benzenesulfonyl)-3-(3,4-dimethylphenyl)urea;ethane
CID 91616190
1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea
CID 19387730
1-(benzenesulfonyl)-3-[3-(benzenesulfonylcarbamoylamino)-4-methylphenyl]urea
CID 19607159
1-(4-methylphenyl)sulfonyl-3-(2-oxobenzimidazol-5-yl)urea
CID 78269792
1-(4-methoxy-3-methylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 110774458
1-[3-(benzenesulfonamido)phenyl]-3-(4-methylphenyl)sulfonylurea
CID 146591354
1-(4-hydroxyphenyl)-3-(4-methylphenyl)sulfonylurea
CID 5268819
[3-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phosphonic acid
CID 90890500
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl(11C)urea
CID 53343755
1-[2-methyl-4-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea
CID 4151875
phenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate
CID 22564943

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methylphenyl]-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methylphenyl]-3-(4-methylphenyl)sulfonylurea (CID 11755084) is 1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methylphenyl]-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methylphenyl]-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methylphenyl]-3-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(C)c(C3=NS(=O)(=O)c4ccccc4N3)c2)cc1.
What is the InChIKey of 1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methylphenyl]-3-(4-methylphenyl)sulfonylurea?
The InChIKey is DQKCOIQPLGFRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S2/c1-14-7-11-17(12-8-14)32(28,29)26-22(27)23-16-10-9-15(2)18(13-16)21-24-19-5-3-4-6-20(19)33(30,31)25-21/h3-13H,1-2H3,(H,24,25)(H2,23,26,27).
What are the key properties of 1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methylphenyl]-3-(4-methylphenyl)sulfonylurea?
1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methylphenyl]-3-(4-methylphenyl)sulfonylurea has a molecular weight of 484.56 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-methylphenyl]-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 11755084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).