N-[2-(4-chloro-2-nitroanilino)ethyl]benzenesulfonamide

C14H14ClN3O4S — CID 603755

IUPACN-[2-(4-chloro-2-nitroanilino)ethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cc(Cl)ccc1NCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H14ClN3O4S/c15-11-6-7-13(14(10-11)18(19)20)16-8-9-17-23(21,22)12-4-2-1-3-5-12/h1-7,10,16-17H,8-9H2
InChIKeyBNFUQHXBLOXZCU-UHFFFAOYSA-N
MW355.80 g/mol
LogP2.64
Rot. Bonds7

About N-[2-(4-chloro-2-nitroanilino)ethyl]benzenesulfonamide

N-[2-(4-chloro-2-nitroanilino)ethyl]benzenesulfonamide (PubChem CID 603755) has the molecular formula C14H14ClN3O4S and a molecular weight of 355.80 g/mol. Its IUPAC name is N-[2-(4-chloro-2-nitroanilino)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-chloro-2-nitroanilino)ethyl]benzenesulfonamide
PubChem CID603755
Molecular FormulaC14H14ClN3O4S
Molecular Weight355.80 g/mol
Exact Mass355.04
IUPAC NameN-[2-(4-chloro-2-nitroanilino)ethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cc(Cl)ccc1NCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H14ClN3O4S/c15-11-6-7-13(14(10-11)18(19)20)16-8-9-17-23(21,22)12-4-2-1-3-5-12/h1-7,10,16-17H,8-9H2
InChIKeyBNFUQHXBLOXZCU-UHFFFAOYSA-N
XLogP2.64
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[2-(4-chloro-2-nitroanilino)ethyl]benzenesulfonamide?
The IUPAC name of N-[2-(4-chloro-2-nitroanilino)ethyl]benzenesulfonamide (CID 603755) is N-[2-(4-chloro-2-nitroanilino)ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(4-chloro-2-nitroanilino)ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-(4-chloro-2-nitroanilino)ethyl]benzenesulfonamide is O=[N+]([O-])c1cc(Cl)ccc1NCCNS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-(4-chloro-2-nitroanilino)ethyl]benzenesulfonamide?
The InChIKey is BNFUQHXBLOXZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O4S/c15-11-6-7-13(14(10-11)18(19)20)16-8-9-17-23(21,22)12-4-2-1-3-5-12/h1-7,10,16-17H,8-9H2.
What are the key properties of N-[2-(4-chloro-2-nitroanilino)ethyl]benzenesulfonamide?
N-[2-(4-chloro-2-nitroanilino)ethyl]benzenesulfonamide has a molecular weight of 355.80 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-2-nitroanilino)ethyl]benzenesulfonamide is sourced from PubChem (CID 603755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).