4-acetyl-N-[3-(1H-indol-2-yl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

C25H23N3O4S — CID 46375037

IUPAC4-acetyl-N-[3-(1H-indol-2-yl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCC(=O)N1CC(C)Oc2ccc(S(=O)(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)cc21
InChIInChI=1S/C25H23N3O4S/c1-16-15-28(17(2)29)24-14-21(10-11-25(24)32-16)33(30,31)27-20-8-5-7-18(12-20)23-13-19-6-3-4-9-22(19)26-23/h3-14,16,26-27H,15H2,1-2H3
InChIKeyKDXSEPNUYFEGAX-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.77
Rot. Bonds4

About 4-acetyl-N-[3-(1H-indol-2-yl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

4-acetyl-N-[3-(1H-indol-2-yl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (PubChem CID 46375037) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 4-acetyl-N-[3-(1H-indol-2-yl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[3-(1H-indol-2-yl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
PubChem CID46375037
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name4-acetyl-N-[3-(1H-indol-2-yl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCC(=O)N1CC(C)Oc2ccc(S(=O)(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)cc21
InChIInChI=1S/C25H23N3O4S/c1-16-15-28(17(2)29)24-14-21(10-11-25(24)32-16)33(30,31)27-20-8-5-7-18(12-20)23-13-19-6-3-4-9-22(19)26-23/h3-14,16,26-27H,15H2,1-2H3
InChIKeyKDXSEPNUYFEGAX-UHFFFAOYSA-N
XLogP4.77
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[3-(1H-indol-2-yl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 4-acetyl-N-[3-(1H-indol-2-yl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (CID 46375037) is 4-acetyl-N-[3-(1H-indol-2-yl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 4-acetyl-N-[3-(1H-indol-2-yl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 4-acetyl-N-[3-(1H-indol-2-yl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is CC(=O)N1CC(C)Oc2ccc(S(=O)(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)cc21.
What is the InChIKey of 4-acetyl-N-[3-(1H-indol-2-yl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The InChIKey is KDXSEPNUYFEGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-16-15-28(17(2)29)24-14-21(10-11-25(24)32-16)33(30,31)27-20-8-5-7-18(12-20)23-13-19-6-3-4-9-22(19)26-23/h3-14,16,26-27H,15H2,1-2H3.
What are the key properties of 4-acetyl-N-[3-(1H-indol-2-yl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
4-acetyl-N-[3-(1H-indol-2-yl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide has a molecular weight of 461.54 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[3-(1H-indol-2-yl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 46375037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).