1-[4-[(3-methylphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea

C21H22N4O3S — CID 135223300

IUPAC1-[4-[(3-methylphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESCc1cccc(CS(=O)(=O)Nc2ccc(NC(=O)NCc3ccncc3)cc2)c1
InChIInChI=1S/C21H22N4O3S/c1-16-3-2-4-18(13-16)15-29(27,28)25-20-7-5-19(6-8-20)24-21(26)23-14-17-9-11-22-12-10-17/h2-13,25H,14-15H2,1H3,(H2,23,24,26)
InChIKeyILVSKSPJGNMEFY-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.65
Rot. Bonds7

About 1-[4-[(3-methylphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea

1-[4-[(3-methylphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 135223300) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-[4-[(3-methylphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(3-methylphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID135223300
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name1-[4-[(3-methylphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESCc1cccc(CS(=O)(=O)Nc2ccc(NC(=O)NCc3ccncc3)cc2)c1
InChIInChI=1S/C21H22N4O3S/c1-16-3-2-4-18(13-16)15-29(27,28)25-20-7-5-19(6-8-20)24-21(26)23-14-17-9-11-22-12-10-17/h2-13,25H,14-15H2,1H3,(H2,23,24,26)
InChIKeyILVSKSPJGNMEFY-UHFFFAOYSA-N
XLogP3.65
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Torasemide
CID 41781
Urea deriv. 27
CID 5329833
Urea deriv. 29
CID 5329835
Urea deriv. 28
CID 5329834
1-[(4-Piperidin-1-ylsulfonylphenyl)methyl]-3-pyridin-3-ylurea
CID 51264526
1-[4-(Azetidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929243
1-Benzyl-3-[4-(4-pyridinyl)phenyl]urea
CID 57664030
1-(4-(Phenylsulfonyl)phenyl)-3-(pyridin-3-ylmethyl)urea
CID 66610067
1-[4-(Phenylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610210
1-[4-(Azepan-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610338
1-[4-(Butylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610702
1-(4-Piperidin-1-ylsulfonylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 66610798

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-methylphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[4-[(3-methylphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea (CID 135223300) is 1-[4-[(3-methylphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(3-methylphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[4-[(3-methylphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea is Cc1cccc(CS(=O)(=O)Nc2ccc(NC(=O)NCc3ccncc3)cc2)c1.
What is the InChIKey of 1-[4-[(3-methylphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is ILVSKSPJGNMEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-16-3-2-4-18(13-16)15-29(27,28)25-20-7-5-19(6-8-20)24-21(26)23-14-17-9-11-22-12-10-17/h2-13,25H,14-15H2,1H3,(H2,23,24,26).
What are the key properties of 1-[4-[(3-methylphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea?
1-[4-[(3-methylphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 410.50 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-methylphenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 135223300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).