1-[4-[[2-(dimethylamino)phenyl]methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea

C22H25N5O3S — CID 135222662

IUPAC1-[4-[[2-(dimethylamino)phenyl]methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESCN(C)c1ccccc1CNS(=O)(=O)c1ccc(NC(=O)NCc2ccncc2)cc1
InChIInChI=1S/C22H25N5O3S/c1-27(2)21-6-4-3-5-18(21)16-25-31(29,30)20-9-7-19(8-10-20)26-22(28)24-15-17-11-13-23-14-12-17/h3-14,25H,15-16H2,1-2H3,(H2,24,26,28)
InChIKeyDTYBDOYCKCNZFP-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.95
Rot. Bonds8

About 1-[4-[[2-(dimethylamino)phenyl]methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea

1-[4-[[2-(dimethylamino)phenyl]methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 135222662) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 1-[4-[[2-(dimethylamino)phenyl]methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[[2-(dimethylamino)phenyl]methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID135222662
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name1-[4-[[2-(dimethylamino)phenyl]methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESCN(C)c1ccccc1CNS(=O)(=O)c1ccc(NC(=O)NCc2ccncc2)cc1
InChIInChI=1S/C22H25N5O3S/c1-27(2)21-6-4-3-5-18(21)16-25-31(29,30)20-9-7-19(8-10-20)26-22(28)24-15-17-11-13-23-14-12-17/h3-14,25H,15-16H2,1-2H3,(H2,24,26,28)
InChIKeyDTYBDOYCKCNZFP-UHFFFAOYSA-N
XLogP2.95
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(2-bromophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 171778499
1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]urea
CID 135223136
1-[4-[(3-methylphenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222648
1-[4-[methyl-[(2-methylphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222524
1-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
CID 175587592
1-[3-(benzylsulfamoyl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135231284
1-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135223030
1-[4-(methanesulfonamido)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 108875244
2-[(4-acetamidophenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide
CID 112993213
1-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222969
1-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135223127
1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]thiourea
CID 175587630

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(dimethylamino)phenyl]methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[4-[[2-(dimethylamino)phenyl]methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea (CID 135222662) is 1-[4-[[2-(dimethylamino)phenyl]methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-[[2-(dimethylamino)phenyl]methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[4-[[2-(dimethylamino)phenyl]methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea is CN(C)c1ccccc1CNS(=O)(=O)c1ccc(NC(=O)NCc2ccncc2)cc1.
What is the InChIKey of 1-[4-[[2-(dimethylamino)phenyl]methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is DTYBDOYCKCNZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-27(2)21-6-4-3-5-18(21)16-25-31(29,30)20-9-7-19(8-10-20)26-22(28)24-15-17-11-13-23-14-12-17/h3-14,25H,15-16H2,1-2H3,(H2,24,26,28).
What are the key properties of 1-[4-[[2-(dimethylamino)phenyl]methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea?
1-[4-[[2-(dimethylamino)phenyl]methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 439.54 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(dimethylamino)phenyl]methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 135222662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).