1-[4-[(3-butanimidoylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

C23H25N5O3S — CID 174704354

IUPAC1-[4-[(3-butanimidoylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILES[H]/N=C(\CCC)c1cccc(NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)c1
InChIInChI=1S/C23H25N5O3S/c1-2-5-22(24)18-7-3-8-20(14-18)28-32(30,31)21-11-9-19(10-12-21)27-23(29)26-16-17-6-4-13-25-15-17/h3-4,6-15,24,28H,2,5,16H2,1H3,(H2,26,27,29)/b24-22+
InChIKeyXLTICEZCJWMNQZ-ZNTNEXAZSA-N
MW451.55 g/mol
LogP4.37
Rot. Bonds9

About 1-[4-[(3-butanimidoylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[(3-butanimidoylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 174704354) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 1-[4-[(3-butanimidoylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(3-butanimidoylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID174704354
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name1-[4-[(3-butanimidoylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILES[H]/N=C(\CCC)c1cccc(NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)c1
InChIInChI=1S/C23H25N5O3S/c1-2-5-22(24)18-7-3-8-20(14-18)28-32(30,31)21-11-9-19(10-12-21)27-23(29)26-16-17-6-4-13-25-15-17/h3-4,6-15,24,28H,2,5,16H2,1H3,(H2,26,27,29)/b24-22+
InChIKeyXLTICEZCJWMNQZ-ZNTNEXAZSA-N
XLogP4.37
TPSA124.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(3-methylsulfonylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610832
1-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929337
1-[4-[(5-fluoro-3-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611256
1-[4-[(6-methyl-2-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611565
1-[4-[(2-methyl-3-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610341
1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea
CID 66611194
1-[4-[[4-(chloromethoxy)-3-methylphenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 121316859
1-[4-(3-acetylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610364
1-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610132
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
N,N-dimethyl-2-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylamino]benzamide
CID 66611046
1-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135223127

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-butanimidoylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[(3-butanimidoylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 174704354) is 1-[4-[(3-butanimidoylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(3-butanimidoylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[(3-butanimidoylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is [H]/N=C(\CCC)c1cccc(NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)c1.
What is the InChIKey of 1-[4-[(3-butanimidoylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is XLTICEZCJWMNQZ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-2-5-22(24)18-7-3-8-20(14-18)28-32(30,31)21-11-9-19(10-12-21)27-23(29)26-16-17-6-4-13-25-15-17/h3-4,6-15,24,28H,2,5,16H2,1H3,(H2,26,27,29)/b24-22+.
What are the key properties of 1-[4-[(3-butanimidoylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[(3-butanimidoylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 451.55 g/mol, XLogP of 4.37, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-butanimidoylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 174704354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).