4-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide

C18H20ClN3O4S — CID 155579167

IUPAC4-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1ccc(CCNCc2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H20ClN3O4S/c1-2-10-21-27(25,26)17-6-3-14(4-7-17)9-11-20-13-15-12-16(19)5-8-18(15)22(23)24/h2-8,12,20-21H,1,9-11,13H2
InChIKeyXNEDXWZXEUZUTE-UHFFFAOYSA-N
MW409.90 g/mol
LogP3.04
Rot. Bonds10

About 4-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide

4-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 155579167) has the molecular formula C18H20ClN3O4S and a molecular weight of 409.90 g/mol. Its IUPAC name is 4-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide
PubChem CID155579167
Molecular FormulaC18H20ClN3O4S
Molecular Weight409.90 g/mol
Exact Mass409.09
IUPAC Name4-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1ccc(CCNCc2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H20ClN3O4S/c1-2-10-21-27(25,26)17-6-3-14(4-7-17)9-11-20-13-15-12-16(19)5-8-18(15)22(23)24/h2-8,12,20-21H,1,9-11,13H2
InChIKeyXNEDXWZXEUZUTE-UHFFFAOYSA-N
XLogP3.04
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 4-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 4-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide (CID 155579167) is 4-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 4-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide is C=CCNS(=O)(=O)c1ccc(CCNCc2cc(Cl)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide?
The InChIKey is XNEDXWZXEUZUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4S/c1-2-10-21-27(25,26)17-6-3-14(4-7-17)9-11-20-13-15-12-16(19)5-8-18(15)22(23)24/h2-8,12,20-21H,1,9-11,13H2.
What are the key properties of 4-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide?
4-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 409.90 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 155579167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).