N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C20H17N5O6S2 — CID 18582783

IUPACN-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)n1
InChIInChI=1S/C20H17N5O6S2/c1-13-10-11-21-20(22-13)24-32(28,29)15-8-6-14(7-9-15)23-18(26)12-25-19(27)16-4-2-3-5-17(16)33(25,30)31/h2-11H,12H2,1H3,(H,23,26)(H,21,22,24)
InChIKeyWLLCJQJFGSBJRL-UHFFFAOYSA-N
MW487.52 g/mol
LogP1.37
Rot. Bonds6

About N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 18582783) has the molecular formula C20H17N5O6S2 and a molecular weight of 487.52 g/mol. Its IUPAC name is N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID18582783
Molecular FormulaC20H17N5O6S2
Molecular Weight487.52 g/mol
Exact Mass487.06
IUPAC NameN-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)n1
InChIInChI=1S/C20H17N5O6S2/c1-13-10-11-21-20(22-13)24-32(28,29)15-8-6-14(7-9-15)23-18(26)12-25-19(27)16-4-2-3-5-17(16)33(25,30)31/h2-11H,12H2,1H3,(H,23,26)(H,21,22,24)
InChIKeyWLLCJQJFGSBJRL-UHFFFAOYSA-N
XLogP1.37
TPSA155.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Ipsapirone
CID 56971
Revospirone
CID 72024
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 6
CID 53319075
N-[4-(Pyrimidin-2-ylsulfamoyl)-phenyl]-benzamide
CID 1084460
4-({4-[3-(Piperidin-1-Ylcarbonyl)phenyl]pyrimidin-2-Yl}amino)benzenesulfonamide
CID 60210977
N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}-2-phenylacetamide
CID 1218957
2-methyl-N-[4-({4-[(E)-2-phenylethenyl]pyrimidin-2-yl}sulfamoyl)phenyl]propanamide
CID 5929378
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylbutanamide
CID 2915170
2-phenyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 3148017
2-phenyl-N-(4-(2-(4-sulfamoylphenylamino)pyrimidin-4-yl)phenyl)acetamide
CID 11568801
6-(cyclohexylamino)-N-(2-methyl-4-sulfamoylphenyl)pyrimidine-4-carboxamide
CID 25182756
6-(cyclohexyl(methyl)amino)-N-(2-methyl-4-sulfamoylphenyl)pyrimidine-4-carboxamide
CID 25182766

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 18582783) is N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)n1.
What is the InChIKey of N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is WLLCJQJFGSBJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O6S2/c1-13-10-11-21-20(22-13)24-32(28,29)15-8-6-14(7-9-15)23-18(26)12-25-19(27)16-4-2-3-5-17(16)33(25,30)31/h2-11H,12H2,1H3,(H,23,26)(H,21,22,24).
What are the key properties of N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 487.52 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 18582783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).