N-(4-ethoxyphenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide

C17H18N2O5S — CID 100525941

IUPACN-(4-ethoxyphenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O5S/c1-3-13-18(14-5-9-16(10-6-14)24-4-2)25(22,23)17-11-7-15(8-12-17)19(20)21/h3,5-12H,1,4,13H2,2H3
InChIKeyFWUWAPINHPRYMQ-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.37
Rot. Bonds8

About N-(4-ethoxyphenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide

N-(4-ethoxyphenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide (PubChem CID 100525941) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
PubChem CID100525941
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC NameN-(4-ethoxyphenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O5S/c1-3-13-18(14-5-9-16(10-6-14)24-4-2)25(22,23)17-11-7-15(8-12-17)19(20)21/h3,5-12H,1,4,13H2,2H3
InChIKeyFWUWAPINHPRYMQ-UHFFFAOYSA-N
XLogP3.37
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.37
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

N-(4-ethoxyphenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 99705183
N-(3,4-dichlorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 100528993
ethyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529657
ethyl 2-chloro-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529693
ethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529425
4-ethoxy-N-[(3-nitrophenyl)methyl]-N-prop-2-enylbenzenesulfonamide
CID 78766614
methyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529138
N,N-bis(4-ethoxyphenyl)-4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 102288244
methyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529375
2-(4-ethoxy-N-(3-nitrophenyl)sulfonylanilino)acetamide
CID 50893011
N-chloro-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 102510477
N-(3-methoxyphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide
CID 100521024

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide (CID 100525941) is N-(4-ethoxyphenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide is C=CCN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide?
The InChIKey is FWUWAPINHPRYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-3-13-18(14-5-9-16(10-6-14)24-4-2)25(22,23)17-11-7-15(8-12-17)19(20)21/h3,5-12H,1,4,13H2,2H3.
What are the key properties of N-(4-ethoxyphenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide?
N-(4-ethoxyphenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide has a molecular weight of 362.41 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 100525941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).