3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide

C19H21N3O3S2 — CID 24636271

IUPAC3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCC(=O)Nc2ccc3nc(C)sc3c2)c1
InChIInChI=1S/C19H21N3O3S2/c1-12-4-5-13(2)18(10-12)27(24,25)20-9-8-19(23)22-15-6-7-16-17(11-15)26-14(3)21-16/h4-7,10-11,20H,8-9H2,1-3H3,(H,22,23)
InChIKeyFSJBSRJWIOXIQX-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.53
Rot. Bonds6

About 3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide

3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide (PubChem CID 24636271) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
PubChem CID24636271
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Name3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCC(=O)Nc2ccc3nc(C)sc3c2)c1
InChIInChI=1S/C19H21N3O3S2/c1-12-4-5-13(2)18(10-12)27(24,25)20-9-8-19(23)22-15-6-7-16-17(11-15)26-14(3)21-16/h4-7,10-11,20H,8-9H2,1-3H3,(H,22,23)
InChIKeyFSJBSRJWIOXIQX-UHFFFAOYSA-N
XLogP3.53
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,5-dimethylphenyl)sulfonylamino]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 42987641
N-(4-bromo-3-methylphenyl)-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide
CID 24639564
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(4-fluorophenyl)propanamide
CID 8893350
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 31264739
4-hydroxy-N-(2-methyl-1,3-benzothiazol-6-yl)butanamide
CID 79193199
3-[(2,4-dimethylphenyl)sulfonylamino]-N-(2-methyl-1,3-benzoxazol-6-yl)propanamide
CID 86924823
2-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 60651842
4-amino-N-(2-methyl-1,3-benzothiazol-6-yl)butanamide;hydrochloride
CID 119264601
N-(3,4-dichlorophenyl)-2-[(2,5-dimethylphenyl)sulfonylamino]acetamide
CID 113001221
3-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 134017400
2-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 31529238
2,5-dimethyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide
CID 852255

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide?
The IUPAC name of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide (CID 24636271) is 3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide?
The canonical SMILES for 3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide is Cc1ccc(C)c(S(=O)(=O)NCCC(=O)Nc2ccc3nc(C)sc3c2)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide?
The InChIKey is FSJBSRJWIOXIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-12-4-5-13(2)18(10-12)27(24,25)20-9-8-19(23)22-15-6-7-16-17(11-15)26-14(3)21-16/h4-7,10-11,20H,8-9H2,1-3H3,(H,22,23).
What are the key properties of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide?
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide has a molecular weight of 403.53 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide is sourced from PubChem (CID 24636271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).