N-(4-chloro-3-nitrophenyl)-2-methoxy-5-nitrobenzenesulfonamide

C13H10ClN3O7S — CID 18268802

IUPACN-(4-chloro-3-nitrophenyl)-2-methoxy-5-nitrobenzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClN3O7S/c1-24-12-5-3-9(16(18)19)7-13(12)25(22,23)15-8-2-4-10(14)11(6-8)17(20)21/h2-7,15H,1H3
InChIKeyFMILAEGQTBTBEJ-UHFFFAOYSA-N
MW387.76 g/mol
LogP2.97
Rot. Bonds6

About N-(4-chloro-3-nitrophenyl)-2-methoxy-5-nitrobenzenesulfonamide

N-(4-chloro-3-nitrophenyl)-2-methoxy-5-nitrobenzenesulfonamide (PubChem CID 18268802) has the molecular formula C13H10ClN3O7S and a molecular weight of 387.76 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-methoxy-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-methoxy-5-nitrobenzenesulfonamide
PubChem CID18268802
Molecular FormulaC13H10ClN3O7S
Molecular Weight387.76 g/mol
Exact Mass386.99
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-methoxy-5-nitrobenzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClN3O7S/c1-24-12-5-3-9(16(18)19)7-13(12)25(22,23)15-8-2-4-10(14)11(6-8)17(20)21/h2-7,15H,1H3
InChIKeyFMILAEGQTBTBEJ-UHFFFAOYSA-N
XLogP2.97
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.76
LogP ≤ 52.97
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-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 18278938
N-(4-tert-butylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822435
N-(3,4-diethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8823324
2-chloro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 2871205
N-(3-iodophenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 35971820
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-5-nitrobenzenesulfonamide
CID 18092796
N-(5-chloro-2-methoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822417
N-(4-chloro-2-methoxy-5-methylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822841
N-(4-butan-2-ylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 18092817
2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide
CID 7559501
2-methoxy-5-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 8822400
2-methoxy-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3627288

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-methoxy-5-nitrobenzenesulfonamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-methoxy-5-nitrobenzenesulfonamide (CID 18268802) is N-(4-chloro-3-nitrophenyl)-2-methoxy-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-methoxy-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-methoxy-5-nitrobenzenesulfonamide is COc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-methoxy-5-nitrobenzenesulfonamide?
The InChIKey is FMILAEGQTBTBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O7S/c1-24-12-5-3-9(16(18)19)7-13(12)25(22,23)15-8-2-4-10(14)11(6-8)17(20)21/h2-7,15H,1H3.
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-methoxy-5-nitrobenzenesulfonamide?
N-(4-chloro-3-nitrophenyl)-2-methoxy-5-nitrobenzenesulfonamide has a molecular weight of 387.76 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-2-methoxy-5-nitrobenzenesulfonamide is sourced from PubChem (CID 18268802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).