2-bromo-4-[(1-chlorocyclopropyl)sulfonimidoyl]-N-(4-methylcyclohexyl)aniline

C16H22BrClN2OS — CID 135226972

IUPAC2-bromo-4-[(1-chlorocyclopropyl)sulfonimidoyl]-N-(4-methylcyclohexyl)aniline
SMILES[H]N=S(=O)(c1ccc(NC2CCC(C)CC2)c(Br)c1)C1(Cl)CC1
InChIInChI=1S/C16H22BrClN2OS/c1-11-2-4-12(5-3-11)20-15-7-6-13(10-14(15)17)22(19,21)16(18)8-9-16/h6-7,10-12,19-20H,2-5,8-9H2,1H3
InChIKeyVRSCLNXPGAIHMK-UHFFFAOYSA-N
MW405.79 g/mol
LogP5.57
Rot. Bonds4

About 2-bromo-4-[(1-chlorocyclopropyl)sulfonimidoyl]-N-(4-methylcyclohexyl)aniline

2-bromo-4-[(1-chlorocyclopropyl)sulfonimidoyl]-N-(4-methylcyclohexyl)aniline (PubChem CID 135226972) has the molecular formula C16H22BrClN2OS and a molecular weight of 405.79 g/mol. Its IUPAC name is 2-bromo-4-[(1-chlorocyclopropyl)sulfonimidoyl]-N-(4-methylcyclohexyl)aniline.

Molecular Properties

Compound Name2-bromo-4-[(1-chlorocyclopropyl)sulfonimidoyl]-N-(4-methylcyclohexyl)aniline
PubChem CID135226972
Molecular FormulaC16H22BrClN2OS
Molecular Weight405.79 g/mol
Exact Mass404.03
IUPAC Name2-bromo-4-[(1-chlorocyclopropyl)sulfonimidoyl]-N-(4-methylcyclohexyl)aniline
SMILES[H]N=S(=O)(c1ccc(NC2CCC(C)CC2)c(Br)c1)C1(Cl)CC1
InChIInChI=1S/C16H22BrClN2OS/c1-11-2-4-12(5-3-11)20-15-7-6-13(10-14(15)17)22(19,21)16(18)8-9-16/h6-7,10-12,19-20H,2-5,8-9H2,1H3
InChIKeyVRSCLNXPGAIHMK-UHFFFAOYSA-N
XLogP5.57
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.79
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(1-chlorocyclopropyl)sulfonimidoyl]-N-(4-methylcyclohexyl)aniline?
The IUPAC name of 2-bromo-4-[(1-chlorocyclopropyl)sulfonimidoyl]-N-(4-methylcyclohexyl)aniline (CID 135226972) is 2-bromo-4-[(1-chlorocyclopropyl)sulfonimidoyl]-N-(4-methylcyclohexyl)aniline.
What is the SMILES notation for 2-bromo-4-[(1-chlorocyclopropyl)sulfonimidoyl]-N-(4-methylcyclohexyl)aniline?
The canonical SMILES for 2-bromo-4-[(1-chlorocyclopropyl)sulfonimidoyl]-N-(4-methylcyclohexyl)aniline is [H]N=S(=O)(c1ccc(NC2CCC(C)CC2)c(Br)c1)C1(Cl)CC1.
What is the InChIKey of 2-bromo-4-[(1-chlorocyclopropyl)sulfonimidoyl]-N-(4-methylcyclohexyl)aniline?
The InChIKey is VRSCLNXPGAIHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClN2OS/c1-11-2-4-12(5-3-11)20-15-7-6-13(10-14(15)17)22(19,21)16(18)8-9-16/h6-7,10-12,19-20H,2-5,8-9H2,1H3.
What are the key properties of 2-bromo-4-[(1-chlorocyclopropyl)sulfonimidoyl]-N-(4-methylcyclohexyl)aniline?
2-bromo-4-[(1-chlorocyclopropyl)sulfonimidoyl]-N-(4-methylcyclohexyl)aniline has a molecular weight of 405.79 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(1-chlorocyclopropyl)sulfonimidoyl]-N-(4-methylcyclohexyl)aniline is sourced from PubChem (CID 135226972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).