1-[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]-2,3-dihydroindole-5-sulfonamide

C22H28N4O4S — CID 16576253

IUPAC1-[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]-2,3-dihydroindole-5-sulfonamide
SMILESCCN1CC(CN(C)CC(=O)N2CCc3cc(S(N)(=O)=O)ccc32)Oc2ccccc21
InChIInChI=1S/C22H28N4O4S/c1-3-25-14-17(30-21-7-5-4-6-20(21)25)13-24(2)15-22(27)26-11-10-16-12-18(31(23,28)29)8-9-19(16)26/h4-9,12,17H,3,10-11,13-15H2,1-2H3,(H2,23,28,29)
InChIKeyMNNJFXNSKUCRAU-UHFFFAOYSA-N
MW444.56 g/mol
LogP1.44
Rot. Bonds6

About 1-[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]-2,3-dihydroindole-5-sulfonamide

1-[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]-2,3-dihydroindole-5-sulfonamide (PubChem CID 16576253) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 1-[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name1-[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]-2,3-dihydroindole-5-sulfonamide
PubChem CID16576253
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name1-[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]-2,3-dihydroindole-5-sulfonamide
SMILESCCN1CC(CN(C)CC(=O)N2CCc3cc(S(N)(=O)=O)ccc32)Oc2ccccc21
InChIInChI=1S/C22H28N4O4S/c1-3-25-14-17(30-21-7-5-4-6-20(21)25)13-24(2)15-22(27)26-11-10-16-12-18(31(23,28)29)8-9-19(16)26/h4-9,12,17H,3,10-11,13-15H2,1-2H3,(H2,23,28,29)
InChIKeyMNNJFXNSKUCRAU-UHFFFAOYSA-N
XLogP1.44
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of 1-[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]-2,3-dihydroindole-5-sulfonamide (CID 16576253) is 1-[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for 1-[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for 1-[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]-2,3-dihydroindole-5-sulfonamide is CCN1CC(CN(C)CC(=O)N2CCc3cc(S(N)(=O)=O)ccc32)Oc2ccccc21.
What is the InChIKey of 1-[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]-2,3-dihydroindole-5-sulfonamide?
The InChIKey is MNNJFXNSKUCRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-3-25-14-17(30-21-7-5-4-6-20(21)25)13-24(2)15-22(27)26-11-10-16-12-18(31(23,28)29)8-9-19(16)26/h4-9,12,17H,3,10-11,13-15H2,1-2H3,(H2,23,28,29).
What are the key properties of 1-[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]-2,3-dihydroindole-5-sulfonamide?
1-[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]-2,3-dihydroindole-5-sulfonamide has a molecular weight of 444.56 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 16576253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).