2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzenesulfonamide

C12H15ClN2O5S — CID 115698751

IUPAC2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzenesulfonamide
SMILESC=C(C)COCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H15ClN2O5S/c1-9(2)8-20-6-5-14-21(18,19)12-4-3-10(15(16)17)7-11(12)13/h3-4,7,14H,1,5-6,8H2,2H3
InChIKeyYKCSGHJMRHZOFA-UHFFFAOYSA-N
MW334.78 g/mol
LogP2.12
Rot. Bonds8

About 2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzenesulfonamide

2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzenesulfonamide (PubChem CID 115698751) has the molecular formula C12H15ClN2O5S and a molecular weight of 334.78 g/mol. Its IUPAC name is 2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzenesulfonamide
PubChem CID115698751
Molecular FormulaC12H15ClN2O5S
Molecular Weight334.78 g/mol
Exact Mass334.04
IUPAC Name2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzenesulfonamide
SMILESC=C(C)COCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H15ClN2O5S/c1-9(2)8-20-6-5-14-21(18,19)12-4-3-10(15(16)17)7-11(12)13/h3-4,7,14H,1,5-6,8H2,2H3
InChIKeyYKCSGHJMRHZOFA-UHFFFAOYSA-N
XLogP2.12
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitrobenzenesulfonamide
CID 114466891
N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
CID 119962115
3,4-dichloro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 115698683
4-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 115698761
2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline
CID 114468800
methyl 3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-hydroxypropanoate
CID 103946902
3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936862
N-(3-azidopropyl)-2-chloro-4-nitrobenzenesulfonamide
CID 61345066
methyl 2-(2-chloro-4-nitrophenyl)sulfonylacetate
CID 23274961
2-chloro-N-(2-cyanopropyl)-4-nitrobenzenesulfonamide
CID 62653496
2-bromo-4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 113258225
N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitropyridin-2-amine
CID 114468787

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzenesulfonamide (CID 115698751) is 2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzenesulfonamide is C=C(C)COCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzenesulfonamide?
The InChIKey is YKCSGHJMRHZOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5S/c1-9(2)8-20-6-5-14-21(18,19)12-4-3-10(15(16)17)7-11(12)13/h3-4,7,14H,1,5-6,8H2,2H3.
What are the key properties of 2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzenesulfonamide?
2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzenesulfonamide has a molecular weight of 334.78 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 115698751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).