3-(4-chlorophenyl)sulfonyl-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea

C21H20ClN3O3S — CID 17132732

IUPAC3-(4-chlorophenyl)sulfonyl-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea
SMILESCc1ccc(CN(Cc2cccnc2)C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H20ClN3O3S/c1-16-4-6-17(7-5-16)14-25(15-18-3-2-12-23-13-18)21(26)24-29(27,28)20-10-8-19(22)9-11-20/h2-13H,14-15H2,1H3,(H,24,26)
InChIKeyVDSFPKRCWSCCTQ-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.14
Rot. Bonds6

About 3-(4-chlorophenyl)sulfonyl-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea

3-(4-chlorophenyl)sulfonyl-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea (PubChem CID 17132732) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea
PubChem CID17132732
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name3-(4-chlorophenyl)sulfonyl-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea
SMILESCc1ccc(CN(Cc2cccnc2)C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H20ClN3O3S/c1-16-4-6-17(7-5-16)14-25(15-18-3-2-12-23-13-18)21(26)24-29(27,28)20-10-8-19(22)9-11-20/h2-13H,14-15H2,1H3,(H,24,26)
InChIKeyVDSFPKRCWSCCTQ-UHFFFAOYSA-N
XLogP4.14
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea
CID 5147202
4-[[2-[(4-chlorophenyl)sulfonylamino]propyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid
CID 139608893
1-[(4-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea
CID 2726728
1-[(4-chlorophenyl)methyl]-3-(4-heptylphenyl)-1-(pyridin-3-ylmethyl)urea
CID 2726719
4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid
CID 139608942
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
CID 52725239
4-[[[(2S,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid;hydrochloride
CID 139608945
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4070113
3-chloro-5-[(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 139390901
1-[4-[(4-chlorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611091
2-[acetyl-[(4-methylphenyl)methyl]amino]-N-(pyridin-3-ylmethyl)acetamide
CID 113161783
sodium 4-[[[2-[(4-chlorophenyl)sulfonylamino]-2-(4-phenylphenyl)ethyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 139608917

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea (CID 17132732) is 3-(4-chlorophenyl)sulfonyl-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea is Cc1ccc(CN(Cc2cccnc2)C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea?
The InChIKey is VDSFPKRCWSCCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-16-4-6-17(7-5-16)14-25(15-18-3-2-12-23-13-18)21(26)24-29(27,28)20-10-8-19(22)9-11-20/h2-13H,14-15H2,1H3,(H,24,26).
What are the key properties of 3-(4-chlorophenyl)sulfonyl-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea?
3-(4-chlorophenyl)sulfonyl-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea has a molecular weight of 429.93 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 17132732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).