3-chloro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide

C17H17ClN2O6S — CID 100513696

IUPAC3-chloro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C17H17ClN2O6S/c1-4-9-19(15-10-12(20(21)22)5-7-17(15)26-3)27(23,24)13-6-8-16(25-2)14(18)11-13/h4-8,10-11H,1,9H2,2-3H3
InChIKeyHURLZWOLYUAXGE-UHFFFAOYSA-N
MW412.85 g/mol
LogP3.65
Rot. Bonds8

About 3-chloro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide

3-chloro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide (PubChem CID 100513696) has the molecular formula C17H17ClN2O6S and a molecular weight of 412.85 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide
PubChem CID100513696
Molecular FormulaC17H17ClN2O6S
Molecular Weight412.85 g/mol
Exact Mass412.05
IUPAC Name3-chloro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C17H17ClN2O6S/c1-4-9-19(15-10-12(20(21)22)5-7-17(15)26-3)27(23,24)13-6-8-16(25-2)14(18)11-13/h4-8,10-11H,1,9H2,2-3H3
InChIKeyHURLZWOLYUAXGE-UHFFFAOYSA-N
XLogP3.65
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

3-fluoro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide
CID 100545305
N-(2-methoxy-5-nitrophenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide
CID 100518825
N-(2-methoxy-5-nitrophenyl)-2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
CID 100539771
3-chloro-N-(2-chlorophenyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 100510758
3-chloro-N-(2-chloro-5-nitrophenyl)-4-methoxy-N-methylbenzenesulfonamide
CID 100514963
N-(2-chloro-5-nitrophenyl)-N-prop-2-enylthiophene-2-sulfonamide
CID 100552462
ethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-2-methyl-5-nitroanilino)acetate
CID 100513871
N-(2-chlorophenyl)-3-fluoro-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 100542077
3-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 100513141
3-chloro-N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 115754667
N-[4-[ethyl-(2-methoxy-5-nitrophenyl)sulfamoyl]phenyl]acetamide
CID 100500433
2-(2-methoxy-N-(4-methylphenyl)sulfonyl-5-nitroanilino)acetic acid
CID 28590072

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 3-chloro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide (CID 100513696) is 3-chloro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 3-chloro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide is C=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(OC)c(Cl)c1.
What is the InChIKey of 3-chloro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide?
The InChIKey is HURLZWOLYUAXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O6S/c1-4-9-19(15-10-12(20(21)22)5-7-17(15)26-3)27(23,24)13-6-8-16(25-2)14(18)11-13/h4-8,10-11H,1,9H2,2-3H3.
What are the key properties of 3-chloro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide?
3-chloro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide has a molecular weight of 412.85 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 100513696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).