N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methoxy-2-nitrobenzenesulfonamide

C15H13ClN2O7S — CID 18148288

IUPACN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc3c(cc2Cl)OCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13ClN2O7S/c1-23-9-2-3-15(12(6-9)18(19)20)26(21,22)17-11-8-14-13(7-10(11)16)24-4-5-25-14/h2-3,6-8,17H,4-5H2,1H3
InChIKeyLFOPLWPYGMMQSV-UHFFFAOYSA-N
MW400.80 g/mol
LogP2.83
Rot. Bonds5

About N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methoxy-2-nitrobenzenesulfonamide

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methoxy-2-nitrobenzenesulfonamide (PubChem CID 18148288) has the molecular formula C15H13ClN2O7S and a molecular weight of 400.80 g/mol. Its IUPAC name is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methoxy-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methoxy-2-nitrobenzenesulfonamide
PubChem CID18148288
Molecular FormulaC15H13ClN2O7S
Molecular Weight400.80 g/mol
Exact Mass400.01
IUPAC NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc3c(cc2Cl)OCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13ClN2O7S/c1-23-9-2-3-15(12(6-9)18(19)20)26(21,22)17-11-8-14-13(7-10(11)16)24-4-5-25-14/h2-3,6-8,17H,4-5H2,1H3
InChIKeyLFOPLWPYGMMQSV-UHFFFAOYSA-N
XLogP2.83
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.80
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

N-(2,4-dichlorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18147971
N-(4-chloro-2-fluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148025
4-methoxy-2-nitro-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 18148007
4-methoxy-N-(2-methylsulfanylphenyl)-2-nitrobenzenesulfonamide
CID 18148049
N-(2,6-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148013
N-(3-bromophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18147940
N-(3,4-dimethoxyphenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148017
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3,4-trifluorobenzenesulfonamide
CID 39876941
N-(3,4-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148015
4-methoxy-N-(4-methoxy-2-nitrophenyl)benzenesulfonamide
CID 2843218
N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 19872494
N-(3-fluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18147954

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methoxy-2-nitrobenzenesulfonamide?
The IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methoxy-2-nitrobenzenesulfonamide (CID 18148288) is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methoxy-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methoxy-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methoxy-2-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cc3c(cc2Cl)OCCO3)c([N+](=O)[O-])c1.
What is the InChIKey of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methoxy-2-nitrobenzenesulfonamide?
The InChIKey is LFOPLWPYGMMQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O7S/c1-23-9-2-3-15(12(6-9)18(19)20)26(21,22)17-11-8-14-13(7-10(11)16)24-4-5-25-14/h2-3,6-8,17H,4-5H2,1H3.
What are the key properties of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methoxy-2-nitrobenzenesulfonamide?
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methoxy-2-nitrobenzenesulfonamide has a molecular weight of 400.80 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methoxy-2-nitrobenzenesulfonamide is sourced from PubChem (CID 18148288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).