4-chloro-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylbenzenesulfonamide

C15H13ClN2O5S2 — CID 44560225

IUPAC4-chloro-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylbenzenesulfonamide
SMILESCc1cc(S(N)(=O)=O)c(SCC(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C15H13ClN2O5S2/c1-9-6-15(25(17,22)23)14(7-12(9)16)24-8-13(19)10-2-4-11(5-3-10)18(20)21/h2-7H,8H2,1H3,(H2,17,22,23)
InChIKeyZLLZYYMUEMWCAB-UHFFFAOYSA-N
MW400.87 g/mol
LogP3.18
Rot. Bonds6

About 4-chloro-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylbenzenesulfonamide

4-chloro-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylbenzenesulfonamide (PubChem CID 44560225) has the molecular formula C15H13ClN2O5S2 and a molecular weight of 400.87 g/mol. Its IUPAC name is 4-chloro-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylbenzenesulfonamide
PubChem CID44560225
Molecular FormulaC15H13ClN2O5S2
Molecular Weight400.87 g/mol
Exact Mass400.00
IUPAC Name4-chloro-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylbenzenesulfonamide
SMILESCc1cc(S(N)(=O)=O)c(SCC(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C15H13ClN2O5S2/c1-9-6-15(25(17,22)23)14(7-12(9)16)24-8-13(19)10-2-4-11(5-3-10)18(20)21/h2-7H,8H2,1H3,(H2,17,22,23)
InChIKeyZLLZYYMUEMWCAB-UHFFFAOYSA-N
XLogP3.18
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-chloro-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylbenzenesulfonamide?
The IUPAC name of 4-chloro-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylbenzenesulfonamide (CID 44560225) is 4-chloro-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylbenzenesulfonamide?
The canonical SMILES for 4-chloro-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylbenzenesulfonamide is Cc1cc(S(N)(=O)=O)c(SCC(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl.
What is the InChIKey of 4-chloro-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylbenzenesulfonamide?
The InChIKey is ZLLZYYMUEMWCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O5S2/c1-9-6-15(25(17,22)23)14(7-12(9)16)24-8-13(19)10-2-4-11(5-3-10)18(20)21/h2-7H,8H2,1H3,(H2,17,22,23).
What are the key properties of 4-chloro-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylbenzenesulfonamide?
4-chloro-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylbenzenesulfonamide has a molecular weight of 400.87 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylbenzenesulfonamide is sourced from PubChem (CID 44560225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).