N-[(1R,2R)-2-bromocyclohexyl]-4-chlorobenzenesulfonamide

C12H15BrClNO2S — CID 135011152

IUPACN-[(1R,2R)-2-bromocyclohexyl]-4-chlorobenzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCCC[C@H]1Br)c1ccc(Cl)cc1
InChIInChI=1S/C12H15BrClNO2S/c13-11-3-1-2-4-12(11)15-18(16,17)10-7-5-9(14)6-8-10/h5-8,11-12,15H,1-4H2/t11-,12-/m1/s1
InChIKeyZAPGVAYGNDCNQN-VXGBXAGGSA-N
MW352.68 g/mol
LogP3.32
Rot. Bonds3

About N-[(1R,2R)-2-bromocyclohexyl]-4-chlorobenzenesulfonamide

N-[(1R,2R)-2-bromocyclohexyl]-4-chlorobenzenesulfonamide (PubChem CID 135011152) has the molecular formula C12H15BrClNO2S and a molecular weight of 352.68 g/mol. Its IUPAC name is N-[(1R,2R)-2-bromocyclohexyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-bromocyclohexyl]-4-chlorobenzenesulfonamide
PubChem CID135011152
Molecular FormulaC12H15BrClNO2S
Molecular Weight352.68 g/mol
Exact Mass350.97
IUPAC NameN-[(1R,2R)-2-bromocyclohexyl]-4-chlorobenzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCCC[C@H]1Br)c1ccc(Cl)cc1
InChIInChI=1S/C12H15BrClNO2S/c13-11-3-1-2-4-12(11)15-18(16,17)10-7-5-9(14)6-8-10/h5-8,11-12,15H,1-4H2/t11-,12-/m1/s1
InChIKeyZAPGVAYGNDCNQN-VXGBXAGGSA-N
XLogP3.32
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.68
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[(1R,2R)-2-bromocyclohexyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[(1R,2R)-2-bromocyclohexyl]-4-chlorobenzenesulfonamide (CID 135011152) is N-[(1R,2R)-2-bromocyclohexyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-bromocyclohexyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-bromocyclohexyl]-4-chlorobenzenesulfonamide is O=S(=O)(N[C@@H]1CCCC[C@H]1Br)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1R,2R)-2-bromocyclohexyl]-4-chlorobenzenesulfonamide?
The InChIKey is ZAPGVAYGNDCNQN-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H15BrClNO2S/c13-11-3-1-2-4-12(11)15-18(16,17)10-7-5-9(14)6-8-10/h5-8,11-12,15H,1-4H2/t11-,12-/m1/s1.
What are the key properties of N-[(1R,2R)-2-bromocyclohexyl]-4-chlorobenzenesulfonamide?
N-[(1R,2R)-2-bromocyclohexyl]-4-chlorobenzenesulfonamide has a molecular weight of 352.68 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-bromocyclohexyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 135011152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).