N-[2-(2-methylprop-2-enoxy)ethyl]-3-methylsulfonyl-2-nitroaniline

C13H18N2O5S — CID 115870352

IUPACN-[2-(2-methylprop-2-enoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
SMILESC=C(C)COCCNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5S/c1-10(2)9-20-8-7-14-11-5-4-6-12(21(3,18)19)13(11)15(16)17/h4-6,14H,1,7-9H2,2-3H3
InChIKeyPWSSYPSYNQOCGT-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.00
Rot. Bonds8

About N-[2-(2-methylprop-2-enoxy)ethyl]-3-methylsulfonyl-2-nitroaniline

N-[2-(2-methylprop-2-enoxy)ethyl]-3-methylsulfonyl-2-nitroaniline (PubChem CID 115870352) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is N-[2-(2-methylprop-2-enoxy)ethyl]-3-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(2-methylprop-2-enoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
PubChem CID115870352
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN-[2-(2-methylprop-2-enoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
SMILESC=C(C)COCCNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5S/c1-10(2)9-20-8-7-14-11-5-4-6-12(21(3,18)19)13(11)15(16)17/h4-6,14H,1,7-9H2,2-3H3
InChIKeyPWSSYPSYNQOCGT-UHFFFAOYSA-N
XLogP2.00
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline
CID 115698636
3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline
CID 104577123
N-[2-(4-methylphenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393045
N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
CID 113343363
N-[2-(4-bromophenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393784
N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine
CID 133393185
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
2-[2-[3-[2-(2-hydroxyethoxy)ethylamino]-2-nitroanilino]ethoxy]ethanol
CID 54067877
N-(2-methoxy-3,3-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 133414263
2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline
CID 114468800
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
N-[2-(2-chlorophenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393771

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylprop-2-enoxy)ethyl]-3-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[2-(2-methylprop-2-enoxy)ethyl]-3-methylsulfonyl-2-nitroaniline (CID 115870352) is N-[2-(2-methylprop-2-enoxy)ethyl]-3-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[2-(2-methylprop-2-enoxy)ethyl]-3-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[2-(2-methylprop-2-enoxy)ethyl]-3-methylsulfonyl-2-nitroaniline is C=C(C)COCCNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-methylprop-2-enoxy)ethyl]-3-methylsulfonyl-2-nitroaniline?
The InChIKey is PWSSYPSYNQOCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-10(2)9-20-8-7-14-11-5-4-6-12(21(3,18)19)13(11)15(16)17/h4-6,14H,1,7-9H2,2-3H3.
What are the key properties of N-[2-(2-methylprop-2-enoxy)ethyl]-3-methylsulfonyl-2-nitroaniline?
N-[2-(2-methylprop-2-enoxy)ethyl]-3-methylsulfonyl-2-nitroaniline has a molecular weight of 314.36 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylprop-2-enoxy)ethyl]-3-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 115870352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).