N-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-(6-bromo-2-pyridinyl)propyl]-4-methylbenzenesulfonamide

C22H21BrN2O4S — CID 102389637

IUPACN-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-(6-bromo-2-pyridinyl)propyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](c2ccc3c(c2)OCO3)[C@@H](C)c2cccc(Br)n2)cc1
InChIInChI=1S/C22H21BrN2O4S/c1-14-6-9-17(10-7-14)30(26,27)25-22(15(2)18-4-3-5-21(23)24-18)16-8-11-19-20(12-16)29-13-28-19/h3-12,15,22,25H,13H2,1-2H3/t15-,22+/m0/s1
InChIKeyWKSMJYQPFCWQIZ-OYHNWAKOSA-N
MW489.39 g/mol
LogP4.70
Rot. Bonds6

About N-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-(6-bromo-2-pyridinyl)propyl]-4-methylbenzenesulfonamide

N-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-(6-bromo-2-pyridinyl)propyl]-4-methylbenzenesulfonamide (PubChem CID 102389637) has the molecular formula C22H21BrN2O4S and a molecular weight of 489.39 g/mol. Its IUPAC name is N-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-(6-bromo-2-pyridinyl)propyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-(6-bromo-2-pyridinyl)propyl]-4-methylbenzenesulfonamide
PubChem CID102389637
Molecular FormulaC22H21BrN2O4S
Molecular Weight489.39 g/mol
Exact Mass488.04
IUPAC NameN-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-(6-bromo-2-pyridinyl)propyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](c2ccc3c(c2)OCO3)[C@@H](C)c2cccc(Br)n2)cc1
InChIInChI=1S/C22H21BrN2O4S/c1-14-6-9-17(10-7-14)30(26,27)25-22(15(2)18-4-3-5-21(23)24-18)16-8-11-19-20(12-16)29-13-28-19/h3-12,15,22,25H,13H2,1-2H3/t15-,22+/m0/s1
InChIKeyWKSMJYQPFCWQIZ-OYHNWAKOSA-N
XLogP4.70
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.39
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-(6-bromo-2-pyridinyl)propyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-(6-bromo-2-pyridinyl)propyl]-4-methylbenzenesulfonamide (CID 102389637) is N-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-(6-bromo-2-pyridinyl)propyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-(6-bromo-2-pyridinyl)propyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-(6-bromo-2-pyridinyl)propyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](c2ccc3c(c2)OCO3)[C@@H](C)c2cccc(Br)n2)cc1.
What is the InChIKey of N-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-(6-bromo-2-pyridinyl)propyl]-4-methylbenzenesulfonamide?
The InChIKey is WKSMJYQPFCWQIZ-OYHNWAKOSA-N. The full InChI is InChI=1S/C22H21BrN2O4S/c1-14-6-9-17(10-7-14)30(26,27)25-22(15(2)18-4-3-5-21(23)24-18)16-8-11-19-20(12-16)29-13-28-19/h3-12,15,22,25H,13H2,1-2H3/t15-,22+/m0/s1.
What are the key properties of N-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-(6-bromo-2-pyridinyl)propyl]-4-methylbenzenesulfonamide?
N-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-(6-bromo-2-pyridinyl)propyl]-4-methylbenzenesulfonamide has a molecular weight of 489.39 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-(6-bromo-2-pyridinyl)propyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102389637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).