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

C13H10ClN3O7S — CID 18278938

IUPACN-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClN3O7S/c1-24-13-5-3-9(7-12(13)17(20)21)25(22,23)15-8-2-4-10(14)11(6-8)16(18)19/h2-7,15H,1H3
InChIKeyASZRIWHFAQHGOU-UHFFFAOYSA-N
MW387.76 g/mol
LogP2.97
Rot. Bonds6

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

N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide (PubChem CID 18278938) has the molecular formula C13H10ClN3O7S and a molecular weight of 387.76 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide
PubChem CID18278938
Molecular FormulaC13H10ClN3O7S
Molecular Weight387.76 g/mol
Exact Mass386.99
IUPAC NameN-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClN3O7S/c1-24-13-5-3-9(7-12(13)17(20)21)25(22,23)15-8-2-4-10(14)11(6-8)16(18)19/h2-7,15H,1H3
InChIKeyASZRIWHFAQHGOU-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)-2-methoxy-5-nitrobenzenesulfonamide
CID 18268802
3,5-dichloro-N-(4-chloro-3-nitrophenyl)benzenesulfonamide
CID 8523386
N-(2-chlorophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 3964142
4-chloro-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2888137
3-chloro-N-(4-chloro-3-nitrophenyl)benzenesulfonamide
CID 8523374
3,4-difluoro-N-(3-fluoro-4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 22465638
N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 5031227
N-(4-chloro-3-nitrophenyl)-3-nitrobenzenesulfonamide
CID 19203778
4-methoxy-3-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 7938669
2-chloro-N-(4-chloro-3-nitrophenyl)pyridine-4-sulfonamide
CID 61051683
4-chloro-N-(3-methylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 8842745
N,4-dimethoxy-3-nitrobenzenesulfonamide
CID 60700810

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide (CID 18278938) is N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide?
The InChIKey is ASZRIWHFAQHGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O7S/c1-24-13-5-3-9(7-12(13)17(20)21)25(22,23)15-8-2-4-10(14)11(6-8)16(18)19/h2-7,15H,1H3.
What are the key properties of N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide?
N-(4-chloro-3-nitrophenyl)-4-methoxy-3-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)-4-methoxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 18278938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).