4-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzenesulfonamide

C11H13ClN2O5S — CID 115754668

IUPAC4-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CCO)S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O5S/c1-2-5-13(6-7-15)20(18,19)11-4-3-9(12)8-10(11)14(16)17/h2-4,8,15H,1,5-7H2
InChIKeyMXWIVRPMRXBRIS-UHFFFAOYSA-N
MW320.75 g/mol
LogP1.42
Rot. Bonds7

About 4-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzenesulfonamide

4-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzenesulfonamide (PubChem CID 115754668) has the molecular formula C11H13ClN2O5S and a molecular weight of 320.75 g/mol. Its IUPAC name is 4-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzenesulfonamide
PubChem CID115754668
Molecular FormulaC11H13ClN2O5S
Molecular Weight320.75 g/mol
Exact Mass320.02
IUPAC Name4-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CCO)S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O5S/c1-2-5-13(6-7-15)20(18,19)11-4-3-9(12)8-10(11)14(16)17/h2-4,8,15H,1,5-7H2
InChIKeyMXWIVRPMRXBRIS-UHFFFAOYSA-N
XLogP1.42
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 51.42
H-Bond Donors ≤ 51
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-(2-aminoethyl)-4-chloro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 171678743
2-fluoro-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylbenzenesulfonamide
CID 115754678
5-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzamide
CID 115776034
N-(3-aminopropyl)-N-benzyl-4-chloro-2-nitrobenzenesulfonamide
CID 120664211
N-ethyl-4-(ethylamino)-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 62146185
N-(3-aminopropyl)-4-chloro-N-methyl-2-nitrobenzenesulfonamide
CID 115319044
N,N-dibutyl-5-chloro-2-nitrobenzenesulfonamide
CID 7574217
5-bromo-N-ethyl-2-nitro-N-prop-2-enylbenzenesulfonamide
CID 78983210
4-bromo-2,6-dichloro-N-(2-hydroxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 115754612
2-(4-methylsulfonyl-2-nitro-N-prop-2-enylanilino)ethanol
CID 115658395
4-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide
CID 111117899
3-chloro-N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 115754667

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzenesulfonamide (CID 115754668) is 4-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzenesulfonamide is C=CCN(CCO)S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzenesulfonamide?
The InChIKey is MXWIVRPMRXBRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O5S/c1-2-5-13(6-7-15)20(18,19)11-4-3-9(12)8-10(11)14(16)17/h2-4,8,15H,1,5-7H2.
What are the key properties of 4-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzenesulfonamide?
4-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzenesulfonamide has a molecular weight of 320.75 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 115754668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).