N-(2-hydroxyethyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide

C22H22N4O5S — CID 66610154

IUPACN-(2-hydroxyethyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2cccc(C(=O)NCCO)c2)cc1
InChIInChI=1S/C22H22N4O5S/c27-12-11-24-21(28)17-4-1-5-20(13-17)32(30,31)19-8-6-18(7-9-19)26-22(29)25-15-16-3-2-10-23-14-16/h1-10,13-14,27H,11-12,15H2,(H,24,28)(H2,25,26,29)
InChIKeyXQUDYUIQRYEHHP-UHFFFAOYSA-N
MW454.51 g/mol
LogP1.96
Rot. Bonds8

About N-(2-hydroxyethyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide

N-(2-hydroxyethyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide (PubChem CID 66610154) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide
PubChem CID66610154
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC NameN-(2-hydroxyethyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2cccc(C(=O)NCCO)c2)cc1
InChIInChI=1S/C22H22N4O5S/c27-12-11-24-21(28)17-4-1-5-20(13-17)32(30,31)19-8-6-18(7-9-19)26-22(29)25-15-16-3-2-10-23-14-16/h1-10,13-14,27H,11-12,15H2,(H,24,28)(H2,25,26,29)
InChIKeyXQUDYUIQRYEHHP-UHFFFAOYSA-N
XLogP1.96
TPSA137.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methylpropyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide
CID 66610835
1-[4-(3-acetylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610364
N-cyclopentyl-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide
CID 56929064
1-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610083
1-[4-(3,4-dimethylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;formamide
CID 174859063
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611293
1-[4-(1-methylindazol-5-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66614235
1-[4-(4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66613925
1-[4-(2,4-dihydroxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 155095771
1-[4-[(2-methyl-3-pyridinyl)sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610637
1-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66614230

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide?
The IUPAC name of N-(2-hydroxyethyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide (CID 66610154) is N-(2-hydroxyethyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2cccc(C(=O)NCCO)c2)cc1.
What is the InChIKey of N-(2-hydroxyethyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide?
The InChIKey is XQUDYUIQRYEHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S/c27-12-11-24-21(28)17-4-1-5-20(13-17)32(30,31)19-8-6-18(7-9-19)26-22(29)25-15-16-3-2-10-23-14-16/h1-10,13-14,27H,11-12,15H2,(H,24,28)(H2,25,26,29).
What are the key properties of N-(2-hydroxyethyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide?
N-(2-hydroxyethyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide has a molecular weight of 454.51 g/mol, XLogP of 1.96, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 66610154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).