4-[[6-[4-(3-hydroxypropylsulfonyl)phenyl]-2-pyridinyl]amino]benzamide

C21H21N3O4S — CID 58599496

IUPAC4-[[6-[4-(3-hydroxypropylsulfonyl)phenyl]-2-pyridinyl]amino]benzamide
SMILESNC(=O)c1ccc(Nc2cccc(-c3ccc(S(=O)(=O)CCCO)cc3)n2)cc1
InChIInChI=1S/C21H21N3O4S/c22-21(26)16-5-9-17(10-6-16)23-20-4-1-3-19(24-20)15-7-11-18(12-8-15)29(27,28)14-2-13-25/h1,3-12,25H,2,13-14H2,(H2,22,26)(H,23,24)
InChIKeyZDKZOHRFBJMXIV-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.75
Rot. Bonds8

About 4-[[6-[4-(3-hydroxypropylsulfonyl)phenyl]-2-pyridinyl]amino]benzamide

4-[[6-[4-(3-hydroxypropylsulfonyl)phenyl]-2-pyridinyl]amino]benzamide (PubChem CID 58599496) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-[[6-[4-(3-hydroxypropylsulfonyl)phenyl]-2-pyridinyl]amino]benzamide.

Molecular Properties

Compound Name4-[[6-[4-(3-hydroxypropylsulfonyl)phenyl]-2-pyridinyl]amino]benzamide
PubChem CID58599496
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name4-[[6-[4-(3-hydroxypropylsulfonyl)phenyl]-2-pyridinyl]amino]benzamide
SMILESNC(=O)c1ccc(Nc2cccc(-c3ccc(S(=O)(=O)CCCO)cc3)n2)cc1
InChIInChI=1S/C21H21N3O4S/c22-21(26)16-5-9-17(10-6-16)23-20-4-1-3-19(24-20)15-7-11-18(12-8-15)29(27,28)14-2-13-25/h1,3-12,25H,2,13-14H2,(H2,22,26)(H,23,24)
InChIKeyZDKZOHRFBJMXIV-UHFFFAOYSA-N
XLogP2.75
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 11659134
4-(hydroxymethylsulfonyl)benzamide
CID 58552991
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CID 141378052
4-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 20997773
1-[4-(3-hydroxypropylsulfonyl)phenyl]butan-1-one
CID 82164730
3-(3-hydroxypropylsulfonyl)-4-phenylbenzamide;hydrochloride
CID 141138310
3-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]phenyl]sulfonylpropan-1-ol
CID 70297599
6-(4-carbamoylphenyl)-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-2-carboxamide
CID 117085631
4-(5-hydroxypentylsulfamoyl)benzamide
CID 107319438
6-(4-sulfamoylanilino)pyridine-2-carbothioamide
CID 64588424
3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide
CID 59588181
4-[[4-[4-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide
CID 71056045

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-(3-hydroxypropylsulfonyl)phenyl]-2-pyridinyl]amino]benzamide?
The IUPAC name of 4-[[6-[4-(3-hydroxypropylsulfonyl)phenyl]-2-pyridinyl]amino]benzamide (CID 58599496) is 4-[[6-[4-(3-hydroxypropylsulfonyl)phenyl]-2-pyridinyl]amino]benzamide.
What is the SMILES notation for 4-[[6-[4-(3-hydroxypropylsulfonyl)phenyl]-2-pyridinyl]amino]benzamide?
The canonical SMILES for 4-[[6-[4-(3-hydroxypropylsulfonyl)phenyl]-2-pyridinyl]amino]benzamide is NC(=O)c1ccc(Nc2cccc(-c3ccc(S(=O)(=O)CCCO)cc3)n2)cc1.
What is the InChIKey of 4-[[6-[4-(3-hydroxypropylsulfonyl)phenyl]-2-pyridinyl]amino]benzamide?
The InChIKey is ZDKZOHRFBJMXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c22-21(26)16-5-9-17(10-6-16)23-20-4-1-3-19(24-20)15-7-11-18(12-8-15)29(27,28)14-2-13-25/h1,3-12,25H,2,13-14H2,(H2,22,26)(H,23,24).
What are the key properties of 4-[[6-[4-(3-hydroxypropylsulfonyl)phenyl]-2-pyridinyl]amino]benzamide?
4-[[6-[4-(3-hydroxypropylsulfonyl)phenyl]-2-pyridinyl]amino]benzamide has a molecular weight of 411.48 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-(3-hydroxypropylsulfonyl)phenyl]-2-pyridinyl]amino]benzamide is sourced from PubChem (CID 58599496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).