N-(4-chloro-2-nitrophenyl)-2-ethyl-4-sulfanylbenzenesulfonamide

C14H13ClN2O4S2 — CID 151689979

IUPACN-(4-chloro-2-nitrophenyl)-2-ethyl-4-sulfanylbenzenesulfonamide
SMILESCCc1cc(S)ccc1S(=O)(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O4S2/c1-2-9-7-11(22)4-6-14(9)23(20,21)16-12-5-3-10(15)8-13(12)17(18)19/h3-8,16,22H,2H2,1H3
InChIKeyRCIVLJGPNSKKHL-UHFFFAOYSA-N
MW372.86 g/mol
LogP3.90
Rot. Bonds5

About N-(4-chloro-2-nitrophenyl)-2-ethyl-4-sulfanylbenzenesulfonamide

N-(4-chloro-2-nitrophenyl)-2-ethyl-4-sulfanylbenzenesulfonamide (PubChem CID 151689979) has the molecular formula C14H13ClN2O4S2 and a molecular weight of 372.86 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-2-ethyl-4-sulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-2-ethyl-4-sulfanylbenzenesulfonamide
PubChem CID151689979
Molecular FormulaC14H13ClN2O4S2
Molecular Weight372.86 g/mol
Exact Mass372.00
IUPAC NameN-(4-chloro-2-nitrophenyl)-2-ethyl-4-sulfanylbenzenesulfonamide
SMILESCCc1cc(S)ccc1S(=O)(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O4S2/c1-2-9-7-11(22)4-6-14(9)23(20,21)16-12-5-3-10(15)8-13(12)17(18)19/h3-8,16,22H,2H2,1H3
InChIKeyRCIVLJGPNSKKHL-UHFFFAOYSA-N
XLogP3.90
TPSA89.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 53.90
H-Bond Donors ≤ 52
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-2-nitrophenyl)ethanesulfonamide
CID 60642818
N'-[(4-chloro-2-nitrophenyl)sulfamoyl]ethane-1,2-diamine
CID 84761026
2-(4-chloro-2-nitroanilino)-N-methylethanesulfonamide
CID 103081288
5-chloro-2-methoxy-N-(2-nitro-4-propoxyphenyl)benzenesulfonamide
CID 110504120
5-chloro-N-(4-hydroxy-2-nitrophenyl)-2-methoxybenzenesulfonamide
CID 15983058
4-chloro-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 39992748
N-(2,4-dichlorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18147971
N-butan-2-yl-4-chloro-2-nitrobenzenesulfonamide
CID 42949762
N-(4-chloro-2-fluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148025
2-ethyl-N-methyl-4-nitrobenzenesulfonamide
CID 158476793
3-(4-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 106185290
N-butan-2-yl-4-chloro-2-nitroaniline
CID 43080388

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-2-ethyl-4-sulfanylbenzenesulfonamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-2-ethyl-4-sulfanylbenzenesulfonamide (CID 151689979) is N-(4-chloro-2-nitrophenyl)-2-ethyl-4-sulfanylbenzenesulfonamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-2-ethyl-4-sulfanylbenzenesulfonamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-2-ethyl-4-sulfanylbenzenesulfonamide is CCc1cc(S)ccc1S(=O)(=O)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-2-ethyl-4-sulfanylbenzenesulfonamide?
The InChIKey is RCIVLJGPNSKKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4S2/c1-2-9-7-11(22)4-6-14(9)23(20,21)16-12-5-3-10(15)8-13(12)17(18)19/h3-8,16,22H,2H2,1H3.
What are the key properties of N-(4-chloro-2-nitrophenyl)-2-ethyl-4-sulfanylbenzenesulfonamide?
N-(4-chloro-2-nitrophenyl)-2-ethyl-4-sulfanylbenzenesulfonamide has a molecular weight of 372.86 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-2-ethyl-4-sulfanylbenzenesulfonamide is sourced from PubChem (CID 151689979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).