2,6-dichloro-N-[(1-methylsulfonylazetidin-3-yl)methyl]-4-nitroaniline

C11H13Cl2N3O4S — CID 86801778

IUPAC2,6-dichloro-N-[(1-methylsulfonylazetidin-3-yl)methyl]-4-nitroaniline
SMILESCS(=O)(=O)N1CC(CNc2c(Cl)cc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C11H13Cl2N3O4S/c1-21(19,20)15-5-7(6-15)4-14-11-9(12)2-8(16(17)18)3-10(11)13/h2-3,7,14H,4-6H2,1H3
InChIKeyITOFIBYMRCUREI-UHFFFAOYSA-N
MW354.22 g/mol
LogP2.20
Rot. Bonds5

About 2,6-dichloro-N-[(1-methylsulfonylazetidin-3-yl)methyl]-4-nitroaniline

2,6-dichloro-N-[(1-methylsulfonylazetidin-3-yl)methyl]-4-nitroaniline (PubChem CID 86801778) has the molecular formula C11H13Cl2N3O4S and a molecular weight of 354.22 g/mol. Its IUPAC name is 2,6-dichloro-N-[(1-methylsulfonylazetidin-3-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2,6-dichloro-N-[(1-methylsulfonylazetidin-3-yl)methyl]-4-nitroaniline
PubChem CID86801778
Molecular FormulaC11H13Cl2N3O4S
Molecular Weight354.22 g/mol
Exact Mass353.00
IUPAC Name2,6-dichloro-N-[(1-methylsulfonylazetidin-3-yl)methyl]-4-nitroaniline
SMILESCS(=O)(=O)N1CC(CNc2c(Cl)cc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C11H13Cl2N3O4S/c1-21(19,20)15-5-7(6-15)4-14-11-9(12)2-8(16(17)18)3-10(11)13/h2-3,7,14H,4-6H2,1H3
InChIKeyITOFIBYMRCUREI-UHFFFAOYSA-N
XLogP2.20
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-4-[(2,6-dichloro-4-nitroanilino)methyl]pyrrolidin-2-one
CID 91661014
2,6-dichloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-nitroaniline
CID 133443142
2,6-dichloro-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106891755
2,6-dichloro-4-nitro-N-(thiolan-2-ylmethyl)aniline
CID 106891636
2,6-dichloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-nitroaniline
CID 104917974
[2-[(2,6-dichloro-4-nitroanilino)methyl]cyclopentyl]methanol
CID 106891612
3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid
CID 107190891
2,6-dichloro-N-(1,4-dioxan-2-ylmethyl)-4-nitroaniline
CID 104917235
2,6-dichloro-N-(3-cyclopentylpropyl)-4-nitroaniline
CID 106012965
2,6-dichloro-N-(2-methoxyethyl)-4-nitroaniline
CID 104916965
2,6-dichloro-N-(2-ethylbutyl)-4-nitroaniline
CID 106891704
2,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 103952611

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(1-methylsulfonylazetidin-3-yl)methyl]-4-nitroaniline?
The IUPAC name of 2,6-dichloro-N-[(1-methylsulfonylazetidin-3-yl)methyl]-4-nitroaniline (CID 86801778) is 2,6-dichloro-N-[(1-methylsulfonylazetidin-3-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2,6-dichloro-N-[(1-methylsulfonylazetidin-3-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2,6-dichloro-N-[(1-methylsulfonylazetidin-3-yl)methyl]-4-nitroaniline is CS(=O)(=O)N1CC(CNc2c(Cl)cc([N+](=O)[O-])cc2Cl)C1.
What is the InChIKey of 2,6-dichloro-N-[(1-methylsulfonylazetidin-3-yl)methyl]-4-nitroaniline?
The InChIKey is ITOFIBYMRCUREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N3O4S/c1-21(19,20)15-5-7(6-15)4-14-11-9(12)2-8(16(17)18)3-10(11)13/h2-3,7,14H,4-6H2,1H3.
What are the key properties of 2,6-dichloro-N-[(1-methylsulfonylazetidin-3-yl)methyl]-4-nitroaniline?
2,6-dichloro-N-[(1-methylsulfonylazetidin-3-yl)methyl]-4-nitroaniline has a molecular weight of 354.22 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(1-methylsulfonylazetidin-3-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 86801778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).