N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-(4-ethoxyphenoxy)benzenesulfonamide

C22H25N3O4S — CID 55691577

IUPACN-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-(4-ethoxyphenoxy)benzenesulfonamide
SMILESCCOc1ccc(Oc2ccc(S(=O)(=O)NCc3cccnc3N(C)C)cc2)cc1
InChIInChI=1S/C22H25N3O4S/c1-4-28-18-7-9-19(10-8-18)29-20-11-13-21(14-12-20)30(26,27)24-16-17-6-5-15-23-22(17)25(2)3/h5-15,24H,4,16H2,1-3H3
InChIKeyQKZJAHFOXNMQTB-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.82
Rot. Bonds9

About N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-(4-ethoxyphenoxy)benzenesulfonamide

N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-(4-ethoxyphenoxy)benzenesulfonamide (PubChem CID 55691577) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-(4-ethoxyphenoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-(4-ethoxyphenoxy)benzenesulfonamide
PubChem CID55691577
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-(4-ethoxyphenoxy)benzenesulfonamide
SMILESCCOc1ccc(Oc2ccc(S(=O)(=O)NCc3cccnc3N(C)C)cc2)cc1
InChIInChI=1S/C22H25N3O4S/c1-4-28-18-7-9-19(10-8-18)29-20-11-13-21(14-12-20)30(26,27)24-16-17-6-5-15-23-22(17)25(2)3/h5-15,24H,4,16H2,1-3H3
InChIKeyQKZJAHFOXNMQTB-UHFFFAOYSA-N
XLogP3.82
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-ethoxy-3-methylbenzenesulfonamide
CID 39660540
4-(4-ethoxyphenoxy)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 51169949
N-[(2-ethoxy-3-pyridinyl)methyl]-4-(2-methoxyethoxy)benzenesulfonamide
CID 35389739
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 39660538
N-[(2-ethoxy-3-pyridinyl)methyl]-4-methylbenzenesulfonamide
CID 35389857
3-acetyl-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzenesulfonamide
CID 39660374
2-chloro-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzenesulfonamide
CID 39660340
3-[(4-ethylsulfonylanilino)methyl]-N,N-dimethylpyridin-2-amine
CID 100663511
N-[2-(4-ethoxyphenoxy)ethyl]-4-phenoxybenzenesulfonamide
CID 30366250
4-ethoxy-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzenesulfonamide
CID 87032975
3-[[[4-(4-ethoxyphenoxy)phenyl]sulfonylamino]methyl]benzenesulfonamide
CID 55681739
4-ethoxy-N-[(6-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122263634

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-(4-ethoxyphenoxy)benzenesulfonamide?
The IUPAC name of N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-(4-ethoxyphenoxy)benzenesulfonamide (CID 55691577) is N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-(4-ethoxyphenoxy)benzenesulfonamide.
What is the SMILES notation for N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-(4-ethoxyphenoxy)benzenesulfonamide?
The canonical SMILES for N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-(4-ethoxyphenoxy)benzenesulfonamide is CCOc1ccc(Oc2ccc(S(=O)(=O)NCc3cccnc3N(C)C)cc2)cc1.
What is the InChIKey of N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-(4-ethoxyphenoxy)benzenesulfonamide?
The InChIKey is QKZJAHFOXNMQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-4-28-18-7-9-19(10-8-18)29-20-11-13-21(14-12-20)30(26,27)24-16-17-6-5-15-23-22(17)25(2)3/h5-15,24H,4,16H2,1-3H3.
What are the key properties of N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-(4-ethoxyphenoxy)benzenesulfonamide?
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-(4-ethoxyphenoxy)benzenesulfonamide has a molecular weight of 427.53 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-(4-ethoxyphenoxy)benzenesulfonamide is sourced from PubChem (CID 55691577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).