N-(2-methoxy-5-nitrophenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide

C17H18N2O5S2 — CID 100518825

IUPACN-(2-methoxy-5-nitrophenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C17H18N2O5S2/c1-4-11-18(16-12-13(19(20)21)5-10-17(16)24-2)26(22,23)15-8-6-14(25-3)7-9-15/h4-10,12H,1,11H2,2-3H3
InChIKeyYCQNTSQGQQBXQZ-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.71
Rot. Bonds8

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

N-(2-methoxy-5-nitrophenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide (PubChem CID 100518825) has the molecular formula C17H18N2O5S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide
PubChem CID100518825
Molecular FormulaC17H18N2O5S2
Molecular Weight394.47 g/mol
Exact Mass394.07
IUPAC NameN-(2-methoxy-5-nitrophenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C17H18N2O5S2/c1-4-11-18(16-12-13(19(20)21)5-10-17(16)24-2)26(22,23)15-8-6-14(25-3)7-9-15/h4-10,12H,1,11H2,2-3H3
InChIKeyYCQNTSQGQQBXQZ-UHFFFAOYSA-N
XLogP3.71
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.71
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
3-chloro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide
CID 100513696
methyl 2-(2-methoxy-N-(4-methylsulfanylphenyl)sulfonyl-5-nitroanilino)acetate
CID 100518837
N-(2-methoxy-5-nitrophenyl)-2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
CID 100539771
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
N-(2,5-dichlorophenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide
CID 100517325
N-(2-ethylphenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide
CID 100515606
N-(5-chloro-2-methylphenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide
CID 100517814
4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide
CID 28591624
methyl 4,5-dimethoxy-2-[(2-methyl-5-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100541205
N-(4-bromo-2-fluorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 100528931

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide (CID 100518825) is N-(2-methoxy-5-nitrophenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide is C=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is YCQNTSQGQQBXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S2/c1-4-11-18(16-12-13(19(20)21)5-10-17(16)24-2)26(22,23)15-8-6-14(25-3)7-9-15/h4-10,12H,1,11H2,2-3H3.
What are the key properties of N-(2-methoxy-5-nitrophenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide?
N-(2-methoxy-5-nitrophenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 394.47 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 100518825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).