1-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-3-phenylurea

C21H19ClN2O3S2 — CID 2819515

IUPAC1-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O3S2/c22-16-10-12-18(13-11-16)29(26,27)15-14-28-20-9-5-4-8-19(20)24-21(25)23-17-6-2-1-3-7-17/h1-13H,14-15H2,(H2,23,24,25)
InChIKeyJGTGWOXOMIVFHI-UHFFFAOYSA-N
MW446.98 g/mol
LogP5.55
Rot. Bonds7

About 1-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-3-phenylurea

1-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-3-phenylurea (PubChem CID 2819515) has the molecular formula C21H19ClN2O3S2 and a molecular weight of 446.98 g/mol. Its IUPAC name is 1-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-3-phenylurea
PubChem CID2819515
Molecular FormulaC21H19ClN2O3S2
Molecular Weight446.98 g/mol
Exact Mass446.05
IUPAC Name1-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O3S2/c22-16-10-12-18(13-11-16)29(26,27)15-14-28-20-9-5-4-8-19(20)24-21(25)23-17-6-2-1-3-7-17/h1-13H,14-15H2,(H2,23,24,25)
InChIKeyJGTGWOXOMIVFHI-UHFFFAOYSA-N
XLogP5.55
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.98
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-2-(hydroperoxymethyl)benzamide
CID 88849967
4-[[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]carbamoyl]-3-sulfobenzoic acid
CID 88849962
1-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-3-phenylurea
CID 16615674
5-chloro-N-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]thiophene-2-sulfonamide
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1-(2-methylsulfanylphenyl)-3-phenylurea
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1-[4-(4-chloroanilino)phenyl]-3-phenylurea
CID 112987034
1-(4-chlorophenyl)-3-[(1R,2R)-1,2-diphenyl-2-(phenylcarbamoylamino)ethyl]urea
CID 54084890
2-(4-chlorophenyl)sulfonylethylcarbamic acid
CID 54308728
3-(4-chlorophenyl)sulfonyl-N-(2-phenylphenyl)propanamide
CID 18076702
2-[(4-chlorophenyl)sulfonylamino]-N-phenylpropanamide
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2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylaniline
CID 43302585
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 24653479

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-3-phenylurea (CID 2819515) is 1-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccccc1SCCS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-3-phenylurea?
The InChIKey is JGTGWOXOMIVFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S2/c22-16-10-12-18(13-11-16)29(26,27)15-14-28-20-9-5-4-8-19(20)24-21(25)23-17-6-2-1-3-7-17/h1-13H,14-15H2,(H2,23,24,25).
What are the key properties of 1-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-3-phenylurea?
1-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-3-phenylurea has a molecular weight of 446.98 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]phenyl]-3-phenylurea is sourced from PubChem (CID 2819515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).