4-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline

C11H15ClN2O4S — CID 79850563

IUPAC4-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline
SMILESCN(CCS(C)(=O)=O)c1ccc(CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O4S/c1-13(5-6-19(2,17)18)10-4-3-9(8-12)7-11(10)14(15)16/h3-4,7H,5-6,8H2,1-2H3
InChIKeyRUDHRUHWRQXXDD-UHFFFAOYSA-N
MW306.77 g/mol
LogP1.81
Rot. Bonds6

About 4-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline

4-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline (PubChem CID 79850563) has the molecular formula C11H15ClN2O4S and a molecular weight of 306.77 g/mol. Its IUPAC name is 4-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline.

Molecular Properties

Compound Name4-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline
PubChem CID79850563
Molecular FormulaC11H15ClN2O4S
Molecular Weight306.77 g/mol
Exact Mass306.04
IUPAC Name4-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline
SMILESCN(CCS(C)(=O)=O)c1ccc(CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O4S/c1-13(5-6-19(2,17)18)10-4-3-9(8-12)7-11(10)14(15)16/h3-4,7H,5-6,8H2,1-2H3
InChIKeyRUDHRUHWRQXXDD-UHFFFAOYSA-N
XLogP1.81
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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,N-dibutyl-4-(chloromethyl)-2-nitroaniline
CID 28983406
[4-[butyl(methyl)amino]-3-nitrophenyl]methanol
CID 28963485
4-(aminomethyl)-N-butyl-N-methyl-2-nitroaniline
CID 98015065
4-(chloromethyl)-N-(1-cyclopropylethyl)-N-methyl-2-nitroaniline
CID 43569382
4-(bromomethyl)-N-(2-methoxyethyl)-N-methyl-2-nitroaniline
CID 107081170
4-(chloromethyl)-2-nitro-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline
CID 63540665
4-[2-(4-bromophenyl)ethyl-methylamino]-3-nitrobenzenesulfonamide
CID 133292166
4-[2-chloroethyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
CID 162754049
4-[(3,4-dichlorophenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 9183682
4-[(4-chloro-3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 133431124
[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]methanol
CID 115658800
4-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 9113587

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline?
The IUPAC name of 4-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline (CID 79850563) is 4-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline.
What is the SMILES notation for 4-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline?
The canonical SMILES for 4-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline is CN(CCS(C)(=O)=O)c1ccc(CCl)cc1[N+](=O)[O-].
What is the InChIKey of 4-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline?
The InChIKey is RUDHRUHWRQXXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O4S/c1-13(5-6-19(2,17)18)10-4-3-9(8-12)7-11(10)14(15)16/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 4-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline?
4-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline has a molecular weight of 306.77 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline is sourced from PubChem (CID 79850563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).