4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide

C24H21F2N3O3S2 — CID 3491430

IUPAC4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(F)cc(F)c3n2C)cc1
InChIInChI=1S/C24H21F2N3O3S2/c1-3-29(15-16-7-5-4-6-8-16)34(31,32)19-11-9-17(10-12-19)23(30)27-24-28(2)22-20(26)13-18(25)14-21(22)33-24/h4-14H,3,15H2,1-2H3/b27-24-
InChIKeySHMPLSUHWALNSO-PNHLSOANSA-N
MW501.58 g/mol
LogP4.47
Rot. Bonds6

About 4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide

4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 3491430) has the molecular formula C24H21F2N3O3S2 and a molecular weight of 501.58 g/mol. Its IUPAC name is 4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID3491430
Molecular FormulaC24H21F2N3O3S2
Molecular Weight501.58 g/mol
Exact Mass501.10
IUPAC Name4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(F)cc(F)c3n2C)cc1
InChIInChI=1S/C24H21F2N3O3S2/c1-3-29(15-16-7-5-4-6-8-16)34(31,32)19-11-9-17(10-12-19)23(30)27-24-28(2)22-20(26)13-18(25)14-21(22)33-24/h4-14H,3,15H2,1-2H3/b27-24-
InChIKeySHMPLSUHWALNSO-PNHLSOANSA-N
XLogP4.47
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide (CID 3491430) is 4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(F)cc(F)c3n2C)cc1.
What is the InChIKey of 4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is SHMPLSUHWALNSO-PNHLSOANSA-N. The full InChI is InChI=1S/C24H21F2N3O3S2/c1-3-29(15-16-7-5-4-6-8-16)34(31,32)19-11-9-17(10-12-19)23(30)27-24-28(2)22-20(26)13-18(25)14-21(22)33-24/h4-14H,3,15H2,1-2H3/b27-24-.
What are the key properties of 4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 501.58 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 3491430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).