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

C19H21N3O5S — CID 3237890

IUPACN-(3,5-dimethylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide
SMILESCc1cc(C)cc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1
InChIInChI=1S/C19H21N3O5S/c1-12-8-13(2)10-14(9-12)21-18(23)6-7-20-28(25,26)15-4-5-16-17(11-15)27-19(24)22(16)3/h4-5,8-11,20H,6-7H2,1-3H3,(H,21,23)
InChIKeyPAUDCRRTTNNTCQ-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.06
Rot. Bonds6

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

N-(3,5-dimethylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide (PubChem CID 3237890) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide
PubChem CID3237890
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC NameN-(3,5-dimethylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide
SMILESCc1cc(C)cc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1
InChIInChI=1S/C19H21N3O5S/c1-12-8-13(2)10-14(9-12)21-18(23)6-7-20-28(25,26)15-4-5-16-17(11-15)27-19(24)22(16)3/h4-5,8-11,20H,6-7H2,1-3H3,(H,21,23)
InChIKeyPAUDCRRTTNNTCQ-UHFFFAOYSA-N
XLogP2.06
TPSA110.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide?
The IUPAC name of N-(3,5-dimethylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide (CID 3237890) is N-(3,5-dimethylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide is Cc1cc(C)cc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide?
The InChIKey is PAUDCRRTTNNTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-12-8-13(2)10-14(9-12)21-18(23)6-7-20-28(25,26)15-4-5-16-17(11-15)27-19(24)22(16)3/h4-5,8-11,20H,6-7H2,1-3H3,(H,21,23).
What are the key properties of N-(3,5-dimethylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide?
N-(3,5-dimethylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide has a molecular weight of 403.46 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanamide is sourced from PubChem (CID 3237890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).