2-[(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzenesulfonamide

C16H17ClN2O5S2 — CID 136529833

IUPAC2-[(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzenesulfonamide
SMILESCCC1CN(S(=O)(=O)c2ccccc2S(N)(=O)=O)c2cccc(Cl)c2O1
InChIInChI=1S/C16H17ClN2O5S2/c1-2-11-10-19(13-7-5-6-12(17)16(13)24-11)26(22,23)15-9-4-3-8-14(15)25(18,20)21/h3-9,11H,2,10H2,1H3,(H2,18,20,21)
InChIKeyVFRIMRHWIABOLX-UHFFFAOYSA-N
MW416.91 g/mol
LogP2.35
Rot. Bonds4

About 2-[(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzenesulfonamide

2-[(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzenesulfonamide (PubChem CID 136529833) has the molecular formula C16H17ClN2O5S2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 2-[(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzenesulfonamide
PubChem CID136529833
Molecular FormulaC16H17ClN2O5S2
Molecular Weight416.91 g/mol
Exact Mass416.03
IUPAC Name2-[(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzenesulfonamide
SMILESCCC1CN(S(=O)(=O)c2ccccc2S(N)(=O)=O)c2cccc(Cl)c2O1
InChIInChI=1S/C16H17ClN2O5S2/c1-2-11-10-19(13-7-5-6-12(17)16(13)24-11)26(22,23)15-9-4-3-8-14(15)25(18,20)21/h3-9,11H,2,10H2,1H3,(H2,18,20,21)
InChIKeyVFRIMRHWIABOLX-UHFFFAOYSA-N
XLogP2.35
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzenesulfonamide?
The IUPAC name of 2-[(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzenesulfonamide (CID 136529833) is 2-[(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzenesulfonamide.
What is the SMILES notation for 2-[(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzenesulfonamide?
The canonical SMILES for 2-[(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzenesulfonamide is CCC1CN(S(=O)(=O)c2ccccc2S(N)(=O)=O)c2cccc(Cl)c2O1.
What is the InChIKey of 2-[(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzenesulfonamide?
The InChIKey is VFRIMRHWIABOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O5S2/c1-2-11-10-19(13-7-5-6-12(17)16(13)24-11)26(22,23)15-9-4-3-8-14(15)25(18,20)21/h3-9,11H,2,10H2,1H3,(H2,18,20,21).
What are the key properties of 2-[(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzenesulfonamide?
2-[(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzenesulfonamide has a molecular weight of 416.91 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzenesulfonamide is sourced from PubChem (CID 136529833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).