2,5-dichloro-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide

C18H12Cl2N2O4S2 — CID 3728349

IUPAC2,5-dichloro-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Sc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1
InChIInChI=1S/C18H12Cl2N2O4S2/c19-12-1-10-17(20)18(11-12)28(25,26)21-13-2-6-15(7-3-13)27-16-8-4-14(5-9-16)22(23)24/h1-11,21H
InChIKeyMIKLDWHCFSJCPO-UHFFFAOYSA-N
MW455.34 g/mol
LogP5.85
Rot. Bonds6

About 2,5-dichloro-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide

2,5-dichloro-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide (PubChem CID 3728349) has the molecular formula C18H12Cl2N2O4S2 and a molecular weight of 455.34 g/mol. Its IUPAC name is 2,5-dichloro-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide
PubChem CID3728349
Molecular FormulaC18H12Cl2N2O4S2
Molecular Weight455.34 g/mol
Exact Mass453.96
IUPAC Name2,5-dichloro-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Sc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1
InChIInChI=1S/C18H12Cl2N2O4S2/c19-12-1-10-17(20)18(11-12)28(25,26)21-13-2-6-15(7-3-13)27-16-8-4-14(5-9-16)22(23)24/h1-11,21H
InChIKeyMIKLDWHCFSJCPO-UHFFFAOYSA-N
XLogP5.85
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.34
LogP ≤ 55.85
H-Bond Donors ≤ 51
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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Related Compounds

2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide
CID 7559501
2-chloro-N-(4-methylphenyl)-5-nitrobenzenesulfonamide
CID 2844050
2-chloro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 2871205
4-bromo-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide
CID 3841575
4-chloro-2,5-dimethyl-N-(4-nitrophenyl)benzenesulfonamide
CID 22774128
2,5-dichloro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide
CID 17394882
2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene
CID 91876619
2,5-dichloro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzenesulfonamide
CID 5157232
4-[(2,5-dichlorophenyl)sulfonylamino]benzoic acid
CID 776763
2,5-dichloro-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 3841445
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
5-chloro-N-(3,4-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 7574218

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide (CID 3728349) is 2,5-dichloro-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide is O=[N+]([O-])c1ccc(Sc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1.
What is the InChIKey of 2,5-dichloro-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide?
The InChIKey is MIKLDWHCFSJCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N2O4S2/c19-12-1-10-17(20)18(11-12)28(25,26)21-13-2-6-15(7-3-13)27-16-8-4-14(5-9-16)22(23)24/h1-11,21H.
What are the key properties of 2,5-dichloro-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide?
2,5-dichloro-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide has a molecular weight of 455.34 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide is sourced from PubChem (CID 3728349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).