4-methyl-N-[5-[[4-(propanoylamino)phenyl]sulfonylamino]-1,3-benzothiazol-2-yl]benzamide

C24H22N4O4S2 — CID 46379311

IUPAC4-methyl-N-[5-[[4-(propanoylamino)phenyl]sulfonylamino]-1,3-benzothiazol-2-yl]benzamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3sc(NC(=O)c4ccc(C)cc4)nc3c2)cc1
InChIInChI=1S/C24H22N4O4S2/c1-3-22(29)25-17-8-11-19(12-9-17)34(31,32)28-18-10-13-21-20(14-18)26-24(33-21)27-23(30)16-6-4-15(2)5-7-16/h4-14,28H,3H2,1-2H3,(H,25,29)(H,26,27,30)
InChIKeyKKAMYLATBGTYPE-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.01
Rot. Bonds7

About 4-methyl-N-[5-[[4-(propanoylamino)phenyl]sulfonylamino]-1,3-benzothiazol-2-yl]benzamide

4-methyl-N-[5-[[4-(propanoylamino)phenyl]sulfonylamino]-1,3-benzothiazol-2-yl]benzamide (PubChem CID 46379311) has the molecular formula C24H22N4O4S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 4-methyl-N-[5-[[4-(propanoylamino)phenyl]sulfonylamino]-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[5-[[4-(propanoylamino)phenyl]sulfonylamino]-1,3-benzothiazol-2-yl]benzamide
PubChem CID46379311
Molecular FormulaC24H22N4O4S2
Molecular Weight494.60 g/mol
Exact Mass494.11
IUPAC Name4-methyl-N-[5-[[4-(propanoylamino)phenyl]sulfonylamino]-1,3-benzothiazol-2-yl]benzamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3sc(NC(=O)c4ccc(C)cc4)nc3c2)cc1
InChIInChI=1S/C24H22N4O4S2/c1-3-22(29)25-17-8-11-19(12-9-17)34(31,32)28-18-10-13-21-20(14-18)26-24(33-21)27-23(30)16-6-4-15(2)5-7-16/h4-14,28H,3H2,1-2H3,(H,25,29)(H,26,27,30)
InChIKeyKKAMYLATBGTYPE-UHFFFAOYSA-N
XLogP5.01
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(benzenesulfonamido)-1,3-benzothiazol-2-yl]-4-methylbenzamide
CID 46379293
N-[5-[(4-methoxyphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]propanamide
CID 20971843
N-[5-(butanoylamino)-1,3-benzothiazol-2-yl]-4-methylbenzamide
CID 46328837
4-methyl-N-[5-(pentanoylamino)-1,3-benzothiazol-2-yl]benzamide
CID 46328836
N-[5-[(2-chlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]-4-methylbenzamide
CID 46379313
N-[5-(benzenesulfonamido)-1,3-benzothiazol-2-yl]acetamide
CID 20971886
N-[5-[(2,5-difluorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]propanamide
CID 20971871
N-[5-[(3-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]acetamide
CID 20971915
N-(4-methylphenyl)-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 2687815
N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-4-methylbenzamide
CID 46291240
2-methyl-N-[2-[(4-methylbenzoyl)amino]-1,3-benzothiazol-5-yl]benzamide
CID 46328829
4-methyl-N-[2-[(4-methylbenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 23741959

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5-[[4-(propanoylamino)phenyl]sulfonylamino]-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[5-[[4-(propanoylamino)phenyl]sulfonylamino]-1,3-benzothiazol-2-yl]benzamide (CID 46379311) is 4-methyl-N-[5-[[4-(propanoylamino)phenyl]sulfonylamino]-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[5-[[4-(propanoylamino)phenyl]sulfonylamino]-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[5-[[4-(propanoylamino)phenyl]sulfonylamino]-1,3-benzothiazol-2-yl]benzamide is CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3sc(NC(=O)c4ccc(C)cc4)nc3c2)cc1.
What is the InChIKey of 4-methyl-N-[5-[[4-(propanoylamino)phenyl]sulfonylamino]-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is KKAMYLATBGTYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S2/c1-3-22(29)25-17-8-11-19(12-9-17)34(31,32)28-18-10-13-21-20(14-18)26-24(33-21)27-23(30)16-6-4-15(2)5-7-16/h4-14,28H,3H2,1-2H3,(H,25,29)(H,26,27,30).
What are the key properties of 4-methyl-N-[5-[[4-(propanoylamino)phenyl]sulfonylamino]-1,3-benzothiazol-2-yl]benzamide?
4-methyl-N-[5-[[4-(propanoylamino)phenyl]sulfonylamino]-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 494.60 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[5-[[4-(propanoylamino)phenyl]sulfonylamino]-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 46379311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).