N-(3-methoxyphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide

C16H16N2O5S — CID 100521024

IUPACN-(3-methoxyphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1cccc(OC)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O5S/c1-3-10-17(13-6-4-8-15(11-13)23-2)24(21,22)16-9-5-7-14(12-16)18(19)20/h3-9,11-12H,1,10H2,2H3
InChIKeyIROIDXOKWRLHGR-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.98
Rot. Bonds7

About N-(3-methoxyphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide

N-(3-methoxyphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide (PubChem CID 100521024) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide
PubChem CID100521024
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC NameN-(3-methoxyphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1cccc(OC)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O5S/c1-3-10-17(13-6-4-8-15(11-13)23-2)24(21,22)16-9-5-7-14(12-16)18(19)20/h3-9,11-12H,1,10H2,2H3
InChIKeyIROIDXOKWRLHGR-UHFFFAOYSA-N
XLogP2.98
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-(3-methoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50891561
N-ethyl-N-(3-methoxyphenyl)-4-nitrobenzenesulfonamide
CID 100525748
2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetic acid
CID 50894463
2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetamide
CID 50894530
methyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529375
N-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
CID 46022695
N-(4-chloro-2-methylphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide
CID 100522140
N-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022402
ethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529425
N-(3,4-dimethoxyphenyl)-N-prop-2-enylnaphthalene-2-sulfonamide
CID 100532098
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 1296001
1-methoxy-3-nitrobenzene;sulfuryl dichloride
CID 87396674

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-(3-methoxyphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide (CID 100521024) is N-(3-methoxyphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-(3-methoxyphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-(3-methoxyphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide is C=CCN(c1cccc(OC)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-methoxyphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide?
The InChIKey is IROIDXOKWRLHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-3-10-17(13-6-4-8-15(11-13)23-2)24(21,22)16-9-5-7-14(12-16)18(19)20/h3-9,11-12H,1,10H2,2H3.
What are the key properties of N-(3-methoxyphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide?
N-(3-methoxyphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide has a molecular weight of 348.38 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 100521024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).