N-[(1R,2R,4R)-4-bromo-2-(6-chloro-3-pyridinyl)cyclohexyl]-4-methylbenzenesulfonamide

C18H20BrClN2O2S — CID 11744144

IUPACN-[(1R,2R,4R)-4-bromo-2-(6-chloro-3-pyridinyl)cyclohexyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](Br)C[C@@H]2c2ccc(Cl)nc2)cc1
InChIInChI=1S/C18H20BrClN2O2S/c1-12-2-6-15(7-3-12)25(23,24)22-17-8-5-14(19)10-16(17)13-4-9-18(20)21-11-13/h2-4,6-7,9,11,14,16-17,22H,5,8,10H2,1H3/t14-,16-,17-/m1/s1
InChIKeyQDAGDRCHHFZNHZ-DJIMGWMZSA-N
MW443.79 g/mol
LogP4.42
Rot. Bonds4

About N-[(1R,2R,4R)-4-bromo-2-(6-chloro-3-pyridinyl)cyclohexyl]-4-methylbenzenesulfonamide

N-[(1R,2R,4R)-4-bromo-2-(6-chloro-3-pyridinyl)cyclohexyl]-4-methylbenzenesulfonamide (PubChem CID 11744144) has the molecular formula C18H20BrClN2O2S and a molecular weight of 443.79 g/mol. Its IUPAC name is N-[(1R,2R,4R)-4-bromo-2-(6-chloro-3-pyridinyl)cyclohexyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R,4R)-4-bromo-2-(6-chloro-3-pyridinyl)cyclohexyl]-4-methylbenzenesulfonamide
PubChem CID11744144
Molecular FormulaC18H20BrClN2O2S
Molecular Weight443.79 g/mol
Exact Mass442.01
IUPAC NameN-[(1R,2R,4R)-4-bromo-2-(6-chloro-3-pyridinyl)cyclohexyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](Br)C[C@@H]2c2ccc(Cl)nc2)cc1
InChIInChI=1S/C18H20BrClN2O2S/c1-12-2-6-15(7-3-12)25(23,24)22-17-8-5-14(19)10-16(17)13-4-9-18(20)21-11-13/h2-4,6-7,9,11,14,16-17,22H,5,8,10H2,1H3/t14-,16-,17-/m1/s1
InChIKeyQDAGDRCHHFZNHZ-DJIMGWMZSA-N
XLogP4.42
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.79
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4R)-4-bromo-2-(6-chloro-3-pyridinyl)cyclohexyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,2R,4R)-4-bromo-2-(6-chloro-3-pyridinyl)cyclohexyl]-4-methylbenzenesulfonamide (CID 11744144) is N-[(1R,2R,4R)-4-bromo-2-(6-chloro-3-pyridinyl)cyclohexyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2R,4R)-4-bromo-2-(6-chloro-3-pyridinyl)cyclohexyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2R,4R)-4-bromo-2-(6-chloro-3-pyridinyl)cyclohexyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](Br)C[C@@H]2c2ccc(Cl)nc2)cc1.
What is the InChIKey of N-[(1R,2R,4R)-4-bromo-2-(6-chloro-3-pyridinyl)cyclohexyl]-4-methylbenzenesulfonamide?
The InChIKey is QDAGDRCHHFZNHZ-DJIMGWMZSA-N. The full InChI is InChI=1S/C18H20BrClN2O2S/c1-12-2-6-15(7-3-12)25(23,24)22-17-8-5-14(19)10-16(17)13-4-9-18(20)21-11-13/h2-4,6-7,9,11,14,16-17,22H,5,8,10H2,1H3/t14-,16-,17-/m1/s1.
What are the key properties of N-[(1R,2R,4R)-4-bromo-2-(6-chloro-3-pyridinyl)cyclohexyl]-4-methylbenzenesulfonamide?
N-[(1R,2R,4R)-4-bromo-2-(6-chloro-3-pyridinyl)cyclohexyl]-4-methylbenzenesulfonamide has a molecular weight of 443.79 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4R)-4-bromo-2-(6-chloro-3-pyridinyl)cyclohexyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11744144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).