1-[4-[(4-aminonaphthalen-1-yl)sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea

C23H21N5O3S — CID 72544237

IUPAC1-[4-[(4-aminonaphthalen-1-yl)sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESNc1ccc(S(=O)(=O)Nc2ccc(NC(=O)NCc3cccnc3)cc2)c2ccccc12
InChIInChI=1S/C23H21N5O3S/c24-21-11-12-22(20-6-2-1-5-19(20)21)32(30,31)28-18-9-7-17(8-10-18)27-23(29)26-15-16-4-3-13-25-14-16/h1-14,28H,15,24H2,(H2,26,27,29)
InChIKeyGFGDIXTVUPFAJY-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.94
Rot. Bonds6

About 1-[4-[(4-aminonaphthalen-1-yl)sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[(4-aminonaphthalen-1-yl)sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 72544237) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 1-[4-[(4-aminonaphthalen-1-yl)sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(4-aminonaphthalen-1-yl)sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID72544237
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name1-[4-[(4-aminonaphthalen-1-yl)sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESNc1ccc(S(=O)(=O)Nc2ccc(NC(=O)NCc3cccnc3)cc2)c2ccccc12
InChIInChI=1S/C23H21N5O3S/c24-21-11-12-22(20-6-2-1-5-19(20)21)32(30,31)28-18-9-7-17(8-10-18)27-23(29)26-15-16-4-3-13-25-14-16/h1-14,28H,15,24H2,(H2,26,27,29)
InChIKeyGFGDIXTVUPFAJY-UHFFFAOYSA-N
XLogP3.94
TPSA126.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylpiperazin-1-yl)-N-[4-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]naphthalen-1-yl]acetamide
CID 152755014
1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125675
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea
CID 66611194
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-(2-aminophenyl)-3-(pyridin-3-ylmethyl)urea
CID 67416886
1-[4-[(5-fluoro-3-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611256
1-[4-[(3-methylsulfonylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610832
1-[4-[(4-morpholin-4-ylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56928237
1-(pyridin-3-ylmethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 67081143
1-(4-acetylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 17280574
1-[4-(2,4-dihydroxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 155095771

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-aminonaphthalen-1-yl)sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[(4-aminonaphthalen-1-yl)sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 72544237) is 1-[4-[(4-aminonaphthalen-1-yl)sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(4-aminonaphthalen-1-yl)sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[(4-aminonaphthalen-1-yl)sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea is Nc1ccc(S(=O)(=O)Nc2ccc(NC(=O)NCc3cccnc3)cc2)c2ccccc12.
What is the InChIKey of 1-[4-[(4-aminonaphthalen-1-yl)sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is GFGDIXTVUPFAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c24-21-11-12-22(20-6-2-1-5-19(20)21)32(30,31)28-18-9-7-17(8-10-18)27-23(29)26-15-16-4-3-13-25-14-16/h1-14,28H,15,24H2,(H2,26,27,29).
What are the key properties of 1-[4-[(4-aminonaphthalen-1-yl)sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[(4-aminonaphthalen-1-yl)sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 447.52 g/mol, XLogP of 3.94, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-aminonaphthalen-1-yl)sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 72544237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).