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

C24H26N4O4S — CID 66610835

IUPACN-(2-methylpropyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide
SMILESCC(C)CNC(=O)c1cccc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)c1
InChIInChI=1S/C24H26N4O4S/c1-17(2)14-26-23(29)19-6-3-7-22(13-19)33(31,32)21-10-8-20(9-11-21)28-24(30)27-16-18-5-4-12-25-15-18/h3-13,15,17H,14,16H2,1-2H3,(H,26,29)(H2,27,28,30)
InChIKeyXVQFUKIWYDPGEO-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.62
Rot. Bonds8

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

N-(2-methylpropyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide (PubChem CID 66610835) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is N-(2-methylpropyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide
PubChem CID66610835
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC NameN-(2-methylpropyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide
SMILESCC(C)CNC(=O)c1cccc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)c1
InChIInChI=1S/C24H26N4O4S/c1-17(2)14-26-23(29)19-6-3-7-22(13-19)33(31,32)21-10-8-20(9-11-21)28-24(30)27-16-18-5-4-12-25-15-18/h3-13,15,17H,14,16H2,1-2H3,(H,26,29)(H2,27,28,30)
InChIKeyXVQFUKIWYDPGEO-UHFFFAOYSA-N
XLogP3.62
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxyethyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide
CID 66610154
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-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611293
1-[4-(3,4-dimethylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;formamide
CID 174859063
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
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-methyl-3-pyridinyl)sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610637
1-[4-[(3-methylsulfonylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610832
1-[4-(2,4-dihydroxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 155095771

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide?
The IUPAC name of N-(2-methylpropyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide (CID 66610835) is N-(2-methylpropyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide.
What is the SMILES notation for N-(2-methylpropyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide?
The canonical SMILES for N-(2-methylpropyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide is CC(C)CNC(=O)c1cccc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)c1.
What is the InChIKey of N-(2-methylpropyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide?
The InChIKey is XVQFUKIWYDPGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-17(2)14-26-23(29)19-6-3-7-22(13-19)33(31,32)21-10-8-20(9-11-21)28-24(30)27-16-18-5-4-12-25-15-18/h3-13,15,17H,14,16H2,1-2H3,(H,26,29)(H2,27,28,30).
What are the key properties of N-(2-methylpropyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide?
N-(2-methylpropyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide has a molecular weight of 466.56 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 66610835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).