4-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H25N3O6S — CID 22108282

IUPAC4-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N2CC(C(N)=O)Oc3ccccc32)cc1
InChIInChI=1S/C22H25N3O6S/c1-15(26)16-9-11-17(12-10-16)32(29,30)24(2)13-5-8-21(27)25-14-20(22(23)28)31-19-7-4-3-6-18(19)25/h3-4,6-7,9-12,20H,5,8,13-14H2,1-2H3,(H2,23,28)
InChIKeyUEFQSRDXPCNLGG-UHFFFAOYSA-N
MW459.52 g/mol
LogP1.57
Rot. Bonds8

About 4-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 22108282) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is 4-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID22108282
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name4-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N2CC(C(N)=O)Oc3ccccc32)cc1
InChIInChI=1S/C22H25N3O6S/c1-15(26)16-9-11-17(12-10-16)32(29,30)24(2)13-5-8-21(27)25-14-20(22(23)28)31-19-7-4-3-6-18(19)25/h3-4,6-7,9-12,20H,5,8,13-14H2,1-2H3,(H2,23,28)
InChIKeyUEFQSRDXPCNLGG-UHFFFAOYSA-N
XLogP1.57
TPSA127.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 22108282) is 4-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N2CC(C(N)=O)Oc3ccccc32)cc1.
What is the InChIKey of 4-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is UEFQSRDXPCNLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-15(26)16-9-11-17(12-10-16)32(29,30)24(2)13-5-8-21(27)25-14-20(22(23)28)31-19-7-4-3-6-18(19)25/h3-4,6-7,9-12,20H,5,8,13-14H2,1-2H3,(H2,23,28).
What are the key properties of 4-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 459.52 g/mol, XLogP of 1.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 22108282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).