N-(2,5-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide

C20H22N2O7S — CID 20909855

IUPACN-(2,5-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide
SMILESCOc1ccc(OC)c(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C20H22N2O7S/c1-12(8-19(23)21-15-9-13(27-2)4-6-17(15)28-3)30(25,26)14-5-7-18-16(10-14)22-20(24)11-29-18/h4-7,9-10,12H,8,11H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyXCGMECMHDYVAPL-UHFFFAOYSA-N
MW434.47 g/mol
LogP2.23
Rot. Bonds7

About N-(2,5-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide

N-(2,5-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide (PubChem CID 20909855) has the molecular formula C20H22N2O7S and a molecular weight of 434.47 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide
PubChem CID20909855
Molecular FormulaC20H22N2O7S
Molecular Weight434.47 g/mol
Exact Mass434.11
IUPAC NameN-(2,5-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide
SMILESCOc1ccc(OC)c(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C20H22N2O7S/c1-12(8-19(23)21-15-9-13(27-2)4-6-17(15)28-3)30(25,26)14-5-7-18-16(10-14)22-20(24)11-29-18/h4-7,9-10,12H,8,11H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyXCGMECMHDYVAPL-UHFFFAOYSA-N
XLogP2.23
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
CID 126459300
N-(2,5-dimethoxyphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 50784719
N-(2,4-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126458764
N-(2-methoxyphenyl)-2-[methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetamide
CID 22582533
N-[4-methoxy-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]acetamide
CID 16615850
6-methoxy-4H-1,4-benzoxazin-3-one
CID 13204952
N-(3-chloro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
CID 126459650
N-cyclopentyl-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
CID 126459449
N-(2-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16615768
N-(2-methoxy-5-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 50784619
N-(2,5-dimethoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53068321
methyl 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]thiophene-2-carboxylate
CID 16615870

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide (CID 20909855) is N-(2,5-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide is COc1ccc(OC)c(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide?
The InChIKey is XCGMECMHDYVAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7S/c1-12(8-19(23)21-15-9-13(27-2)4-6-17(15)28-3)30(25,26)14-5-7-18-16(10-14)22-20(24)11-29-18/h4-7,9-10,12H,8,11H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of N-(2,5-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide?
N-(2,5-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide has a molecular weight of 434.47 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]butanamide is sourced from PubChem (CID 20909855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).