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

C20H25BrN2O3S — CID 174612856

IUPACN-[2-[6-(2-bromoethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide
SMILESCC(C)(NS(=O)(=O)c1cccc(OCC2CC2)c1)c1ccc(CCBr)nc1
InChIInChI=1S/C20H25BrN2O3S/c1-20(2,16-8-9-17(10-11-21)22-13-16)23-27(24,25)19-5-3-4-18(12-19)26-14-15-6-7-15/h3-5,8-9,12-13,15,23H,6-7,10-11,14H2,1-2H3
InChIKeyMYZYYJZYARSKMM-UHFFFAOYSA-N
MW453.40 g/mol
LogP4.02
Rot. Bonds9

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

N-[2-[6-(2-bromoethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide (PubChem CID 174612856) has the molecular formula C20H25BrN2O3S and a molecular weight of 453.40 g/mol. Its IUPAC name is N-[2-[6-(2-bromoethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[6-(2-bromoethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide
PubChem CID174612856
Molecular FormulaC20H25BrN2O3S
Molecular Weight453.40 g/mol
Exact Mass452.08
IUPAC NameN-[2-[6-(2-bromoethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide
SMILESCC(C)(NS(=O)(=O)c1cccc(OCC2CC2)c1)c1ccc(CCBr)nc1
InChIInChI=1S/C20H25BrN2O3S/c1-20(2,16-8-9-17(10-11-21)22-13-16)23-27(24,25)19-5-3-4-18(12-19)26-14-15-6-7-15/h3-5,8-9,12-13,15,23H,6-7,10-11,14H2,1-2H3
InChIKeyMYZYYJZYARSKMM-UHFFFAOYSA-N
XLogP4.02
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[6-(bromomethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide
CID 67022061
3-(cyclopropylmethoxy)-N-[2-[6-(2,2-dimethylpropyl)-3-pyridinyl]propan-2-yl]benzenesulfonamide
CID 153319495
3-(cyclopropylmethoxy)-N-[2-[4-[(6-hydroxy-2-oxopiperidin-3-yl)methyl]phenyl]propan-2-yl]benzenesulfonamide
CID 135218507
3-(cyclopropylmethoxy)-N-[2-[4-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]propan-2-yl]benzenesulfonamide
CID 76903093
N-[1-(3-aminopropoxy)-2-methylpropan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide
CID 58218228
2-[3-[[3-(cyclopropylmethoxy)phenyl]sulfonylamino]propoxy]ethyl methanesulfonate
CID 146219495
1-bromo-3-(cyclopropylmethoxy)benzene;ethane
CID 142361596
1-[[3-(cyclohexylmethoxy)phenyl]sulfonimidoyl]-2-methylpropan-2-amine
CID 166538029
2-[3-(cyclopropylmethoxy)phenyl]propan-2-ol
CID 84674408
N-[5-[3-(cyclopropylmethoxy)anilino]pentyl]-2-methylpropane-2-sulfonamide
CID 70939642
1-(7-tert-butylsulfonylheptyl)-3-(cyclopropylmethoxy)benzene
CID 159769567
1-[(2R)-1-butylsulfonylpropan-2-yl]-3-(cyclopropylmethoxy)benzene
CID 58218504

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(2-bromoethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide?
The IUPAC name of N-[2-[6-(2-bromoethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide (CID 174612856) is N-[2-[6-(2-bromoethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-[6-(2-bromoethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide?
The canonical SMILES for N-[2-[6-(2-bromoethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide is CC(C)(NS(=O)(=O)c1cccc(OCC2CC2)c1)c1ccc(CCBr)nc1.
What is the InChIKey of N-[2-[6-(2-bromoethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide?
The InChIKey is MYZYYJZYARSKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O3S/c1-20(2,16-8-9-17(10-11-21)22-13-16)23-27(24,25)19-5-3-4-18(12-19)26-14-15-6-7-15/h3-5,8-9,12-13,15,23H,6-7,10-11,14H2,1-2H3.
What are the key properties of N-[2-[6-(2-bromoethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide?
N-[2-[6-(2-bromoethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide has a molecular weight of 453.40 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(2-bromoethyl)-3-pyridinyl]propan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide is sourced from PubChem (CID 174612856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).