7-chloro-4-(3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine

C14H11ClN2O5S — CID 156859794

IUPAC7-chloro-4-(3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCOc3cc(Cl)ccc32)c1
InChIInChI=1S/C14H11ClN2O5S/c15-10-4-5-13-14(8-10)22-7-6-16(13)23(20,21)12-3-1-2-11(9-12)17(18)19/h1-5,8-9H,6-7H2
InChIKeyABSUHQSKCQMABQ-UHFFFAOYSA-N
MW354.77 g/mol
LogP2.84
Rot. Bonds3

About 7-chloro-4-(3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine

7-chloro-4-(3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 156859794) has the molecular formula C14H11ClN2O5S and a molecular weight of 354.77 g/mol. Its IUPAC name is 7-chloro-4-(3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name7-chloro-4-(3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
PubChem CID156859794
Molecular FormulaC14H11ClN2O5S
Molecular Weight354.77 g/mol
Exact Mass354.01
IUPAC Name7-chloro-4-(3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCOc3cc(Cl)ccc32)c1
InChIInChI=1S/C14H11ClN2O5S/c15-10-4-5-13-14(8-10)22-7-6-16(13)23(20,21)12-3-1-2-11(9-12)17(18)19/h1-5,8-9H,6-7H2
InChIKeyABSUHQSKCQMABQ-UHFFFAOYSA-N
XLogP2.84
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 7-chloro-4-(3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 156859794) is 7-chloro-4-(3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 7-chloro-4-(3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 7-chloro-4-(3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine is O=[N+]([O-])c1cccc(S(=O)(=O)N2CCOc3cc(Cl)ccc32)c1.
What is the InChIKey of 7-chloro-4-(3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is ABSUHQSKCQMABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O5S/c15-10-4-5-13-14(8-10)22-7-6-16(13)23(20,21)12-3-1-2-11(9-12)17(18)19/h1-5,8-9H,6-7H2.
What are the key properties of 7-chloro-4-(3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
7-chloro-4-(3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 354.77 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 156859794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).