6-[[5-bromo-2-(cyclopropylmethoxy)phenyl]methyl-ethylamino]-4-propylsulfonylpyridazine-3-carboxamide

C21H27BrN4O4S — CID 69225955

IUPAC6-[[5-bromo-2-(cyclopropylmethoxy)phenyl]methyl-ethylamino]-4-propylsulfonylpyridazine-3-carboxamide
SMILESCCCS(=O)(=O)c1cc(N(CC)Cc2cc(Br)ccc2OCC2CC2)nnc1C(N)=O
InChIInChI=1S/C21H27BrN4O4S/c1-3-9-31(28,29)18-11-19(24-25-20(18)21(23)27)26(4-2)12-15-10-16(22)7-8-17(15)30-13-14-5-6-14/h7-8,10-11,14H,3-6,9,12-13H2,1-2H3,(H2,23,27)
InChIKeyNRYOUSLAXASZCW-UHFFFAOYSA-N
MW511.44 g/mol
LogP3.34
Rot. Bonds11

About 6-[[5-bromo-2-(cyclopropylmethoxy)phenyl]methyl-ethylamino]-4-propylsulfonylpyridazine-3-carboxamide

6-[[5-bromo-2-(cyclopropylmethoxy)phenyl]methyl-ethylamino]-4-propylsulfonylpyridazine-3-carboxamide (PubChem CID 69225955) has the molecular formula C21H27BrN4O4S and a molecular weight of 511.44 g/mol. Its IUPAC name is 6-[[5-bromo-2-(cyclopropylmethoxy)phenyl]methyl-ethylamino]-4-propylsulfonylpyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[[5-bromo-2-(cyclopropylmethoxy)phenyl]methyl-ethylamino]-4-propylsulfonylpyridazine-3-carboxamide
PubChem CID69225955
Molecular FormulaC21H27BrN4O4S
Molecular Weight511.44 g/mol
Exact Mass510.09
IUPAC Name6-[[5-bromo-2-(cyclopropylmethoxy)phenyl]methyl-ethylamino]-4-propylsulfonylpyridazine-3-carboxamide
SMILESCCCS(=O)(=O)c1cc(N(CC)Cc2cc(Br)ccc2OCC2CC2)nnc1C(N)=O
InChIInChI=1S/C21H27BrN4O4S/c1-3-9-31(28,29)18-11-19(24-25-20(18)21(23)27)26(4-2)12-15-10-16(22)7-8-17(15)30-13-14-5-6-14/h7-8,10-11,14H,3-6,9,12-13H2,1-2H3,(H2,23,27)
InChIKeyNRYOUSLAXASZCW-UHFFFAOYSA-N
XLogP3.34
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(5-bromo-2-propoxyphenyl)methyl-ethylamino]pyridazine-3-carboxylic acid
CID 22622530
2-[5-bromo-2-(cyclopropylmethoxy)phenyl]ethanamine
CID 60906211
6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-propylsulfonylpyridine-3-carboxamide
CID 22105639
6-[(5-bromo-2-cyclobutyloxyphenyl)methyl-ethylamino]pyridazine-3-carbonitrile
CID 22622539
3-[5-bromo-2-(cyclopropylmethoxy)phenyl]propanal
CID 117454997
[5-bromo-2-(cyclopentylmethoxy)phenyl]methanamine
CID 61344976
6-[[2-(benzylamino)-5-bromophenyl]methyl-ethylamino]pyridazine-3-carboxamide
CID 18789581
N-[(5-bromo-2-ethoxyphenyl)methyl]-N-cyclopropyl-2-(cyclopropylmethylamino)acetamide
CID 119776314
N-[(5-bromo-2-ethoxyphenyl)methyl]-N-cyclopropyl-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119776313
3-bromo-4-(cyclopropylmethoxy)benzamide
CID 138985778
2-amino-N-[(5-bromo-2-ethoxyphenyl)methyl]-N-cyclopropylpentanamide
CID 119319329
N-[[5-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63058191

Frequently Asked Questions

What is the IUPAC name of 6-[[5-bromo-2-(cyclopropylmethoxy)phenyl]methyl-ethylamino]-4-propylsulfonylpyridazine-3-carboxamide?
The IUPAC name of 6-[[5-bromo-2-(cyclopropylmethoxy)phenyl]methyl-ethylamino]-4-propylsulfonylpyridazine-3-carboxamide (CID 69225955) is 6-[[5-bromo-2-(cyclopropylmethoxy)phenyl]methyl-ethylamino]-4-propylsulfonylpyridazine-3-carboxamide.
What is the SMILES notation for 6-[[5-bromo-2-(cyclopropylmethoxy)phenyl]methyl-ethylamino]-4-propylsulfonylpyridazine-3-carboxamide?
The canonical SMILES for 6-[[5-bromo-2-(cyclopropylmethoxy)phenyl]methyl-ethylamino]-4-propylsulfonylpyridazine-3-carboxamide is CCCS(=O)(=O)c1cc(N(CC)Cc2cc(Br)ccc2OCC2CC2)nnc1C(N)=O.
What is the InChIKey of 6-[[5-bromo-2-(cyclopropylmethoxy)phenyl]methyl-ethylamino]-4-propylsulfonylpyridazine-3-carboxamide?
The InChIKey is NRYOUSLAXASZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O4S/c1-3-9-31(28,29)18-11-19(24-25-20(18)21(23)27)26(4-2)12-15-10-16(22)7-8-17(15)30-13-14-5-6-14/h7-8,10-11,14H,3-6,9,12-13H2,1-2H3,(H2,23,27).
What are the key properties of 6-[[5-bromo-2-(cyclopropylmethoxy)phenyl]methyl-ethylamino]-4-propylsulfonylpyridazine-3-carboxamide?
6-[[5-bromo-2-(cyclopropylmethoxy)phenyl]methyl-ethylamino]-4-propylsulfonylpyridazine-3-carboxamide has a molecular weight of 511.44 g/mol, XLogP of 3.34, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-bromo-2-(cyclopropylmethoxy)phenyl]methyl-ethylamino]-4-propylsulfonylpyridazine-3-carboxamide is sourced from PubChem (CID 69225955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).