N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]ethanesulfonamide

C12H20BrN3O3S — CID 146212638

IUPACN-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(Br)cnc1OCCCN(C)C
InChIInChI=1S/C12H20BrN3O3S/c1-4-20(17,18)15-11-8-10(13)9-14-12(11)19-7-5-6-16(2)3/h8-9,15H,4-7H2,1-3H3
InChIKeyQRCCKCYXWLVUFO-UHFFFAOYSA-N
MW366.28 g/mol
LogP1.94
Rot. Bonds8

About N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]ethanesulfonamide

N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]ethanesulfonamide (PubChem CID 146212638) has the molecular formula C12H20BrN3O3S and a molecular weight of 366.28 g/mol. Its IUPAC name is N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]ethanesulfonamide
PubChem CID146212638
Molecular FormulaC12H20BrN3O3S
Molecular Weight366.28 g/mol
Exact Mass365.04
IUPAC NameN-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(Br)cnc1OCCCN(C)C
InChIInChI=1S/C12H20BrN3O3S/c1-4-20(17,18)15-11-8-10(13)9-14-12(11)19-7-5-6-16(2)3/h8-9,15H,4-7H2,1-3H3
InChIKeyQRCCKCYXWLVUFO-UHFFFAOYSA-N
XLogP1.94
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]ethanesulfonamide?
The IUPAC name of N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]ethanesulfonamide (CID 146212638) is N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]ethanesulfonamide.
What is the SMILES notation for N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]ethanesulfonamide?
The canonical SMILES for N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(Br)cnc1OCCCN(C)C.
What is the InChIKey of N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]ethanesulfonamide?
The InChIKey is QRCCKCYXWLVUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O3S/c1-4-20(17,18)15-11-8-10(13)9-14-12(11)19-7-5-6-16(2)3/h8-9,15H,4-7H2,1-3H3.
What are the key properties of N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]ethanesulfonamide?
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]ethanesulfonamide has a molecular weight of 366.28 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]ethanesulfonamide is sourced from PubChem (CID 146212638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).