4-[bromo(dichloro)methyl]sulfonyl-N-cyclohexyl-2-nitroaniline

C13H15BrCl2N2O4S — CID 15998580

IUPAC4-[bromo(dichloro)methyl]sulfonyl-N-cyclohexyl-2-nitroaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(Cl)(Cl)Br)ccc1NC1CCCCC1
InChIInChI=1S/C13H15BrCl2N2O4S/c14-13(15,16)23(21,22)10-6-7-11(12(8-10)18(19)20)17-9-4-2-1-3-5-9/h6-9,17H,1-5H2
InChIKeyREBZZEDLLSTDTN-UHFFFAOYSA-N
MW446.15 g/mol
LogP4.60
Rot. Bonds5

About 4-[bromo(dichloro)methyl]sulfonyl-N-cyclohexyl-2-nitroaniline

4-[bromo(dichloro)methyl]sulfonyl-N-cyclohexyl-2-nitroaniline (PubChem CID 15998580) has the molecular formula C13H15BrCl2N2O4S and a molecular weight of 446.15 g/mol. Its IUPAC name is 4-[bromo(dichloro)methyl]sulfonyl-N-cyclohexyl-2-nitroaniline.

Molecular Properties

Compound Name4-[bromo(dichloro)methyl]sulfonyl-N-cyclohexyl-2-nitroaniline
PubChem CID15998580
Molecular FormulaC13H15BrCl2N2O4S
Molecular Weight446.15 g/mol
Exact Mass443.93
IUPAC Name4-[bromo(dichloro)methyl]sulfonyl-N-cyclohexyl-2-nitroaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(Cl)(Cl)Br)ccc1NC1CCCCC1
InChIInChI=1S/C13H15BrCl2N2O4S/c14-13(15,16)23(21,22)10-6-7-11(12(8-10)18(19)20)17-9-4-2-1-3-5-9/h6-9,17H,1-5H2
InChIKeyREBZZEDLLSTDTN-UHFFFAOYSA-N
XLogP4.60
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.15
LogP ≤ 54.60
H-Bond Donors ≤ 51
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

Benzenesulfonamide, 3-nitro-4-(phenylamino)-
CID 82980
N-Methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 4558331
N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 4841397
4-Ethylamino-3-nitro-benzenesulfonamide
CID 3118067
CB29 (derivative 5)
CID 5035142
2-({2-Nitro-4-[(3-nitrophenyl)sulfonyl]phenyl}amino)ethanol
CID 2850596
N-butyl-2-nitro-4-(3-nitrophenyl)sulfonylaniline
CID 2852917
N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)-1-phenylethane-1,2-diamine
CID 4841081
2-N,2-N-dimethyl-1-N-(4-methylsulfonyl-2-nitrophenyl)-3-phenylpropane-1,2-diamine
CID 16274091
4-(ethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 3118068
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 4848792
1-{2-Nitro-4-[(3-nitrophenyl)sulfonyl]phenyl}piperidine
CID 2836148

Frequently Asked Questions

What is the IUPAC name of 4-[bromo(dichloro)methyl]sulfonyl-N-cyclohexyl-2-nitroaniline?
The IUPAC name of 4-[bromo(dichloro)methyl]sulfonyl-N-cyclohexyl-2-nitroaniline (CID 15998580) is 4-[bromo(dichloro)methyl]sulfonyl-N-cyclohexyl-2-nitroaniline.
What is the SMILES notation for 4-[bromo(dichloro)methyl]sulfonyl-N-cyclohexyl-2-nitroaniline?
The canonical SMILES for 4-[bromo(dichloro)methyl]sulfonyl-N-cyclohexyl-2-nitroaniline is O=[N+]([O-])c1cc(S(=O)(=O)C(Cl)(Cl)Br)ccc1NC1CCCCC1.
What is the InChIKey of 4-[bromo(dichloro)methyl]sulfonyl-N-cyclohexyl-2-nitroaniline?
The InChIKey is REBZZEDLLSTDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrCl2N2O4S/c14-13(15,16)23(21,22)10-6-7-11(12(8-10)18(19)20)17-9-4-2-1-3-5-9/h6-9,17H,1-5H2.
What are the key properties of 4-[bromo(dichloro)methyl]sulfonyl-N-cyclohexyl-2-nitroaniline?
4-[bromo(dichloro)methyl]sulfonyl-N-cyclohexyl-2-nitroaniline has a molecular weight of 446.15 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo(dichloro)methyl]sulfonyl-N-cyclohexyl-2-nitroaniline is sourced from PubChem (CID 15998580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).