N-[5-(2-bromoacetyl)-2-pyridinyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide

C40H48Br2N6O10S2 — CID 131738515

IUPACN-[5-(2-bromoacetyl)-2-pyridinyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide
SMILESO=C(CBr)c1ccc(NS(=O)(=O)c2ccc(OCCCN3CCOCC3)cc2)nc1.O=C(CBr)c1ccc(NS(=O)(=O)c2ccc(OCCCN3CCOCC3)cc2)nc1
InChIInChI=1S/2C20H24BrN3O5S/c2*21-14-19(25)16-2-7-20(22-15-16)23-30(26,27)18-5-3-17(4-6-18)29-11-1-8-24-9-12-28-13-10-24/h2*2-7,15H,1,8-14H2,(H,22,23)
InChIKeyJNMOPDWGGNOZMT-UHFFFAOYSA-N
MW996.80 g/mol
LogP5.12
Rot. Bonds20

About N-[5-(2-bromoacetyl)-2-pyridinyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide

N-[5-(2-bromoacetyl)-2-pyridinyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide (PubChem CID 131738515) has the molecular formula C40H48Br2N6O10S2 and a molecular weight of 996.80 g/mol. Its IUPAC name is N-[5-(2-bromoacetyl)-2-pyridinyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-(2-bromoacetyl)-2-pyridinyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide
PubChem CID131738515
Molecular FormulaC40H48Br2N6O10S2
Molecular Weight996.80 g/mol
Exact Mass994.12
IUPAC NameN-[5-(2-bromoacetyl)-2-pyridinyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide
SMILESO=C(CBr)c1ccc(NS(=O)(=O)c2ccc(OCCCN3CCOCC3)cc2)nc1.O=C(CBr)c1ccc(NS(=O)(=O)c2ccc(OCCCN3CCOCC3)cc2)nc1
InChIInChI=1S/2C20H24BrN3O5S/c2*21-14-19(25)16-2-7-20(22-15-16)23-30(26,27)18-5-3-17(4-6-18)29-11-1-8-24-9-12-28-13-10-24/h2*2-7,15H,1,8-14H2,(H,22,23)
InChIKeyJNMOPDWGGNOZMT-UHFFFAOYSA-N
XLogP5.12
TPSA195.66 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.80
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-bromoacetyl)-2-pyridinyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide?
The IUPAC name of N-[5-(2-bromoacetyl)-2-pyridinyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide (CID 131738515) is N-[5-(2-bromoacetyl)-2-pyridinyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide.
What is the SMILES notation for N-[5-(2-bromoacetyl)-2-pyridinyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide?
The canonical SMILES for N-[5-(2-bromoacetyl)-2-pyridinyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide is O=C(CBr)c1ccc(NS(=O)(=O)c2ccc(OCCCN3CCOCC3)cc2)nc1.O=C(CBr)c1ccc(NS(=O)(=O)c2ccc(OCCCN3CCOCC3)cc2)nc1.
What is the InChIKey of N-[5-(2-bromoacetyl)-2-pyridinyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide?
The InChIKey is JNMOPDWGGNOZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H24BrN3O5S/c2*21-14-19(25)16-2-7-20(22-15-16)23-30(26,27)18-5-3-17(4-6-18)29-11-1-8-24-9-12-28-13-10-24/h2*2-7,15H,1,8-14H2,(H,22,23).
What are the key properties of N-[5-(2-bromoacetyl)-2-pyridinyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide?
N-[5-(2-bromoacetyl)-2-pyridinyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide has a molecular weight of 996.80 g/mol, XLogP of 5.12, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-bromoacetyl)-2-pyridinyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide is sourced from PubChem (CID 131738515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).