N-[2-[(4-bromo-2,6-dichlorophenyl)methyl]-3-hydroxy-1-phenylmethoxycyclobutyl]pyridine-4-sulfonamide

C23H21BrCl2N2O4S — CID 162457608

IUPACN-[2-[(4-bromo-2,6-dichlorophenyl)methyl]-3-hydroxy-1-phenylmethoxycyclobutyl]pyridine-4-sulfonamide
SMILESO=S(=O)(NC1(OCc2ccccc2)CC(O)C1Cc1c(Cl)cc(Br)cc1Cl)c1ccncc1
InChIInChI=1S/C23H21BrCl2N2O4S/c24-16-10-20(25)18(21(26)11-16)12-19-22(29)13-23(19,32-14-15-4-2-1-3-5-15)28-33(30,31)17-6-8-27-9-7-17/h1-11,19,22,28-29H,12-14H2
InChIKeyCHINLSPPCSIDEO-UHFFFAOYSA-N
MW572.31 g/mol
LogP4.97
Rot. Bonds8

About N-[2-[(4-bromo-2,6-dichlorophenyl)methyl]-3-hydroxy-1-phenylmethoxycyclobutyl]pyridine-4-sulfonamide

N-[2-[(4-bromo-2,6-dichlorophenyl)methyl]-3-hydroxy-1-phenylmethoxycyclobutyl]pyridine-4-sulfonamide (PubChem CID 162457608) has the molecular formula C23H21BrCl2N2O4S and a molecular weight of 572.31 g/mol. Its IUPAC name is N-[2-[(4-bromo-2,6-dichlorophenyl)methyl]-3-hydroxy-1-phenylmethoxycyclobutyl]pyridine-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[(4-bromo-2,6-dichlorophenyl)methyl]-3-hydroxy-1-phenylmethoxycyclobutyl]pyridine-4-sulfonamide
PubChem CID162457608
Molecular FormulaC23H21BrCl2N2O4S
Molecular Weight572.31 g/mol
Exact Mass569.98
IUPAC NameN-[2-[(4-bromo-2,6-dichlorophenyl)methyl]-3-hydroxy-1-phenylmethoxycyclobutyl]pyridine-4-sulfonamide
SMILESO=S(=O)(NC1(OCc2ccccc2)CC(O)C1Cc1c(Cl)cc(Br)cc1Cl)c1ccncc1
InChIInChI=1S/C23H21BrCl2N2O4S/c24-16-10-20(25)18(21(26)11-16)12-19-22(29)13-23(19,32-14-15-4-2-1-3-5-15)28-33(30,31)17-6-8-27-9-7-17/h1-11,19,22,28-29H,12-14H2
InChIKeyCHINLSPPCSIDEO-UHFFFAOYSA-N
XLogP4.97
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.31
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-bromo-2,6-dichlorophenyl)methyl]-3-hydroxy-1-phenylmethoxycyclobutyl]pyridine-4-sulfonamide?
The IUPAC name of N-[2-[(4-bromo-2,6-dichlorophenyl)methyl]-3-hydroxy-1-phenylmethoxycyclobutyl]pyridine-4-sulfonamide (CID 162457608) is N-[2-[(4-bromo-2,6-dichlorophenyl)methyl]-3-hydroxy-1-phenylmethoxycyclobutyl]pyridine-4-sulfonamide.
What is the SMILES notation for N-[2-[(4-bromo-2,6-dichlorophenyl)methyl]-3-hydroxy-1-phenylmethoxycyclobutyl]pyridine-4-sulfonamide?
The canonical SMILES for N-[2-[(4-bromo-2,6-dichlorophenyl)methyl]-3-hydroxy-1-phenylmethoxycyclobutyl]pyridine-4-sulfonamide is O=S(=O)(NC1(OCc2ccccc2)CC(O)C1Cc1c(Cl)cc(Br)cc1Cl)c1ccncc1.
What is the InChIKey of N-[2-[(4-bromo-2,6-dichlorophenyl)methyl]-3-hydroxy-1-phenylmethoxycyclobutyl]pyridine-4-sulfonamide?
The InChIKey is CHINLSPPCSIDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrCl2N2O4S/c24-16-10-20(25)18(21(26)11-16)12-19-22(29)13-23(19,32-14-15-4-2-1-3-5-15)28-33(30,31)17-6-8-27-9-7-17/h1-11,19,22,28-29H,12-14H2.
What are the key properties of N-[2-[(4-bromo-2,6-dichlorophenyl)methyl]-3-hydroxy-1-phenylmethoxycyclobutyl]pyridine-4-sulfonamide?
N-[2-[(4-bromo-2,6-dichlorophenyl)methyl]-3-hydroxy-1-phenylmethoxycyclobutyl]pyridine-4-sulfonamide has a molecular weight of 572.31 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-bromo-2,6-dichlorophenyl)methyl]-3-hydroxy-1-phenylmethoxycyclobutyl]pyridine-4-sulfonamide is sourced from PubChem (CID 162457608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).