N-[2-(4-chlorophenoxy)ethyl]-4-methylsulfonyl-2-nitroaniline

C15H15ClN2O5S — CID 40677192

IUPACN-[2-(4-chlorophenoxy)ethyl]-4-methylsulfonyl-2-nitroaniline
SMILESCS(=O)(=O)c1ccc(NCCOc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15ClN2O5S/c1-24(21,22)13-6-7-14(15(10-13)18(19)20)17-8-9-23-12-4-2-11(16)3-5-12/h2-7,10,17H,8-9H2,1H3
InChIKeyCWWJIVWJEZZTGB-UHFFFAOYSA-N
MW370.81 g/mol
LogP3.14
Rot. Bonds7

About N-[2-(4-chlorophenoxy)ethyl]-4-methylsulfonyl-2-nitroaniline

N-[2-(4-chlorophenoxy)ethyl]-4-methylsulfonyl-2-nitroaniline (PubChem CID 40677192) has the molecular formula C15H15ClN2O5S and a molecular weight of 370.81 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-4-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-4-methylsulfonyl-2-nitroaniline
PubChem CID40677192
Molecular FormulaC15H15ClN2O5S
Molecular Weight370.81 g/mol
Exact Mass370.04
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-4-methylsulfonyl-2-nitroaniline
SMILESCS(=O)(=O)c1ccc(NCCOc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15ClN2O5S/c1-24(21,22)13-6-7-14(15(10-13)18(19)20)17-8-9-23-12-4-2-11(16)3-5-12/h2-7,10,17H,8-9H2,1H3
InChIKeyCWWJIVWJEZZTGB-UHFFFAOYSA-N
XLogP3.14
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.81
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(4-aminophenoxy)ethyl]-4-chloro-2-nitroaniline
CID 63237720
3-(3,4-dichlorophenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide
CID 55607478
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
2-[2-(4-chlorophenoxy)ethylamino]-5-nitrobenzenesulfonamide
CID 55377873
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 51160194
5-chloro-N-[2-(4-fluorophenoxy)ethyl]-2-nitroaniline
CID 2855013
N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 63965253
4-chloro-N-(3-methoxypropyl)-2-nitroaniline
CID 43089839
N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine
CID 7569692
N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline
CID 115626931

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-4-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-4-methylsulfonyl-2-nitroaniline (CID 40677192) is N-[2-(4-chlorophenoxy)ethyl]-4-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-4-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-4-methylsulfonyl-2-nitroaniline is CS(=O)(=O)c1ccc(NCCOc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-4-methylsulfonyl-2-nitroaniline?
The InChIKey is CWWJIVWJEZZTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O5S/c1-24(21,22)13-6-7-14(15(10-13)18(19)20)17-8-9-23-12-4-2-11(16)3-5-12/h2-7,10,17H,8-9H2,1H3.
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-4-methylsulfonyl-2-nitroaniline?
N-[2-(4-chlorophenoxy)ethyl]-4-methylsulfonyl-2-nitroaniline has a molecular weight of 370.81 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-4-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 40677192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).