N-(2-methoxy-5-nitrophenyl)-2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide

C17H17N3O7S — CID 100539771

IUPACN-(2-methoxy-5-nitrophenyl)-2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C17H17N3O7S/c1-4-9-18(15-10-13(19(21)22)7-8-16(15)27-3)28(25,26)17-11-14(20(23)24)6-5-12(17)2/h4-8,10-11H,1,9H2,2-3H3
InChIKeyVOYJRNSGUHFFHB-UHFFFAOYSA-N
MW407.40 g/mol
LogP3.20
Rot. Bonds8

About N-(2-methoxy-5-nitrophenyl)-2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide

N-(2-methoxy-5-nitrophenyl)-2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide (PubChem CID 100539771) has the molecular formula C17H17N3O7S and a molecular weight of 407.40 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
PubChem CID100539771
Molecular FormulaC17H17N3O7S
Molecular Weight407.40 g/mol
Exact Mass407.08
IUPAC NameN-(2-methoxy-5-nitrophenyl)-2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C17H17N3O7S/c1-4-9-18(15-10-13(19(21)22)7-8-16(15)27-3)28(25,26)17-11-14(20(23)24)6-5-12(17)2/h4-8,10-11H,1,9H2,2-3H3
InChIKeyVOYJRNSGUHFFHB-UHFFFAOYSA-N
XLogP3.20
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl 4,5-dimethoxy-2-[(2-methyl-5-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100541205
3-chloro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide
CID 100513696
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-(3,4-dimethoxyphenyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
CID 100537791
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 7510336
2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
CID 14451036
2-(2-methoxy-N-(4-methylphenyl)sulfonyl-5-nitroanilino)acetic acid
CID 28590072
N-(2-chloro-5-nitrophenyl)-N-prop-2-enylthiophene-2-sulfonamide
CID 100552462
N-[4-[ethyl-(2-methoxy-5-nitrophenyl)sulfamoyl]phenyl]acetamide
CID 100500433
2-[N-(2-hydroxyethyl)-2-methoxy-5-nitroanilino]ethanol
CID 4640416
(2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate
CID 26946746

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide (CID 100539771) is N-(2-methoxy-5-nitrophenyl)-2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide is C=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide?
The InChIKey is VOYJRNSGUHFFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O7S/c1-4-9-18(15-10-13(19(21)22)7-8-16(15)27-3)28(25,26)17-11-14(20(23)24)6-5-12(17)2/h4-8,10-11H,1,9H2,2-3H3.
What are the key properties of N-(2-methoxy-5-nitrophenyl)-2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide?
N-(2-methoxy-5-nitrophenyl)-2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide has a molecular weight of 407.40 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 100539771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).