N-[2-[6-(bromomethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide

C19H23BrN2O3S — CID 67022061

IUPACN-[2-[6-(bromomethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide
SMILESCC(C)(NS(=O)(=O)c1cccc(OCC2CC2)c1)c1ccc(CBr)nc1
InChIInChI=1S/C19H23BrN2O3S/c1-19(2,15-8-9-16(11-20)21-12-15)22-26(23,24)18-5-3-4-17(10-18)25-13-14-6-7-14/h3-5,8-10,12,14,22H,6-7,11,13H2,1-2H3
InChIKeyUTOGZYGANWKOKE-UHFFFAOYSA-N
MW439.38 g/mol
LogP3.98
Rot. Bonds8

About N-[2-[6-(bromomethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide

N-[2-[6-(bromomethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide (PubChem CID 67022061) has the molecular formula C19H23BrN2O3S and a molecular weight of 439.38 g/mol. Its IUPAC name is N-[2-[6-(bromomethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[6-(bromomethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide
PubChem CID67022061
Molecular FormulaC19H23BrN2O3S
Molecular Weight439.38 g/mol
Exact Mass438.06
IUPAC NameN-[2-[6-(bromomethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide
SMILESCC(C)(NS(=O)(=O)c1cccc(OCC2CC2)c1)c1ccc(CBr)nc1
InChIInChI=1S/C19H23BrN2O3S/c1-19(2,15-8-9-16(11-20)21-12-15)22-26(23,24)18-5-3-4-17(10-18)25-13-14-6-7-14/h3-5,8-10,12,14,22H,6-7,11,13H2,1-2H3
InChIKeyUTOGZYGANWKOKE-UHFFFAOYSA-N
XLogP3.98
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-[6-(bromomethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide?
The IUPAC name of N-[2-[6-(bromomethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide (CID 67022061) is N-[2-[6-(bromomethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-[6-(bromomethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide?
The canonical SMILES for N-[2-[6-(bromomethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide is CC(C)(NS(=O)(=O)c1cccc(OCC2CC2)c1)c1ccc(CBr)nc1.
What is the InChIKey of N-[2-[6-(bromomethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide?
The InChIKey is UTOGZYGANWKOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O3S/c1-19(2,15-8-9-16(11-20)21-12-15)22-26(23,24)18-5-3-4-17(10-18)25-13-14-6-7-14/h3-5,8-10,12,14,22H,6-7,11,13H2,1-2H3.
What are the key properties of N-[2-[6-(bromomethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide?
N-[2-[6-(bromomethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide has a molecular weight of 439.38 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(bromomethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide is sourced from PubChem (CID 67022061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).