1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea

C20H18ClN3O3S — CID 149068915

IUPAC1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H18ClN3O3S/c21-17-5-1-3-15(11-17)14-28(26,27)19-8-6-18(7-9-19)24-20(25)23-13-16-4-2-10-22-12-16/h1-12H,13-14H2,(H2,23,24,25)
InChIKeyQNJYVTPPAPUAHZ-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.03
Rot. Bonds6

About 1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 149068915) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is 1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID149068915
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Name1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H18ClN3O3S/c21-17-5-1-3-15(11-17)14-28(26,27)19-8-6-18(7-9-19)24-20(25)23-13-16-4-2-10-22-12-16/h1-12H,13-14H2,(H2,23,24,25)
InChIKeyQNJYVTPPAPUAHZ-UHFFFAOYSA-N
XLogP4.03
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(4-chloro-3-methylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 165068871
1-[4-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 160624741
1-[4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 149139139
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610083
1-[4-[(3-chloro-4-morpholin-4-ylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 165037922
1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 161238203
1-[4-[(2-fluoro-5-methylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 147347954
1-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 165103668
1-[4-[(4-chlorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611091
1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(3-methoxyphenyl)urea
CID 58506433
1-[4-(3-acetylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610364

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 149068915) is 1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is QNJYVTPPAPUAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c21-17-5-1-3-15(11-17)14-28(26,27)19-8-6-18(7-9-19)24-20(25)23-13-16-4-2-10-22-12-16/h1-12H,13-14H2,(H2,23,24,25).
What are the key properties of 1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 415.90 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 149068915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).