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

C23H29N3O7S — CID 3236471

IUPACN-(2,5-diethoxyphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide
SMILESCCOc1ccc(OCC)c(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C(C)C)c1
InChIInChI=1S/C23H29N3O7S/c1-6-31-15-8-11-19(32-7-2)17(12-15)24-22(27)21(14(3)4)25-34(29,30)16-9-10-18-20(13-16)33-23(28)26(18)5/h8-14,21,25H,6-7H2,1-5H3,(H,24,27)
InChIKeyHVGNXEKQNBTFQP-UHFFFAOYSA-N
MW491.57 g/mol
LogP2.87
Rot. Bonds10

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

N-(2,5-diethoxyphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide (PubChem CID 3236471) has the molecular formula C23H29N3O7S and a molecular weight of 491.57 g/mol. Its IUPAC name is N-(2,5-diethoxyphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide.

Molecular Properties

Compound NameN-(2,5-diethoxyphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide
PubChem CID3236471
Molecular FormulaC23H29N3O7S
Molecular Weight491.57 g/mol
Exact Mass491.17
IUPAC NameN-(2,5-diethoxyphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide
SMILESCCOc1ccc(OCC)c(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C(C)C)c1
InChIInChI=1S/C23H29N3O7S/c1-6-31-15-8-11-19(32-7-2)17(12-15)24-22(27)21(14(3)4)25-34(29,30)16-9-10-18-20(13-16)33-23(28)26(18)5/h8-14,21,25H,6-7H2,1-5H3,(H,24,27)
InChIKeyHVGNXEKQNBTFQP-UHFFFAOYSA-N
XLogP2.87
TPSA128.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxyphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide?
The IUPAC name of N-(2,5-diethoxyphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide (CID 3236471) is N-(2,5-diethoxyphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide.
What is the SMILES notation for N-(2,5-diethoxyphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide?
The canonical SMILES for N-(2,5-diethoxyphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide is CCOc1ccc(OCC)c(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C(C)C)c1.
What is the InChIKey of N-(2,5-diethoxyphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide?
The InChIKey is HVGNXEKQNBTFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O7S/c1-6-31-15-8-11-19(32-7-2)17(12-15)24-22(27)21(14(3)4)25-34(29,30)16-9-10-18-20(13-16)33-23(28)26(18)5/h8-14,21,25H,6-7H2,1-5H3,(H,24,27).
What are the key properties of N-(2,5-diethoxyphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide?
N-(2,5-diethoxyphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide has a molecular weight of 491.57 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxyphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide is sourced from PubChem (CID 3236471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).