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

C19H21N3O3S2 — CID 42987641

IUPAC3-[(2,5-dimethylphenyl)sulfonylamino]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCC(=O)Nc2nc3ccc(C)cc3s2)c1
InChIInChI=1S/C19H21N3O3S2/c1-12-5-7-15-16(10-12)26-19(21-15)22-18(23)8-9-20-27(24,25)17-11-13(2)4-6-14(17)3/h4-7,10-11,20H,8-9H2,1-3H3,(H,21,22,23)
InChIKeyPROHDDXBRZUFJY-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.53
Rot. Bonds6

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

3-[(2,5-dimethylphenyl)sulfonylamino]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 42987641) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)sulfonylamino]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)sulfonylamino]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
PubChem CID42987641
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Name3-[(2,5-dimethylphenyl)sulfonylamino]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCC(=O)Nc2nc3ccc(C)cc3s2)c1
InChIInChI=1S/C19H21N3O3S2/c1-12-5-7-15-16(10-12)26-19(21-15)22-18(23)8-9-20-27(24,25)17-11-13(2)4-6-14(17)3/h4-7,10-11,20H,8-9H2,1-3H3,(H,21,22,23)
InChIKeyPROHDDXBRZUFJY-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

N-(6-methyl-1,3-benzothiazol-2-yl)-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 4782747
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 24636271
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 31264739
3-(tert-butylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 60851102
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)propanamide
CID 30254375
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 17154199
N-(2-hydroxyethyl)-N'-(6-methyl-1,3-benzothiazol-2-yl)butanediamide
CID 2067233
methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 110756987
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide
CID 24564334
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)propanamide
CID 78772858
N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 682912
2,5-dimethyl-N-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide
CID 56575093

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide (CID 42987641) is 3-[(2,5-dimethylphenyl)sulfonylamino]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)sulfonylamino]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-[(2,5-dimethylphenyl)sulfonylamino]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide is Cc1ccc(C)c(S(=O)(=O)NCCC(=O)Nc2nc3ccc(C)cc3s2)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is PROHDDXBRZUFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-12-5-7-15-16(10-12)26-19(21-15)22-18(23)8-9-20-27(24,25)17-11-13(2)4-6-14(17)3/h4-7,10-11,20H,8-9H2,1-3H3,(H,21,22,23).
What are the key properties of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(6-methyl-1,3-benzothiazol-2-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-(6-methyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 42987641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).