1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea

C21H27N3O3S2 — CID 50822754

IUPAC1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NCCC2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C21H27N3O3S2/c1-28-19-7-5-6-18(16-19)23-21(25)22-13-10-17-11-14-24(15-12-17)29(26,27)20-8-3-2-4-9-20/h2-9,16-17H,10-15H2,1H3,(H2,22,23,25)
InChIKeyRRISOJXUZPQEJF-UHFFFAOYSA-N
MW433.60 g/mol
LogP4.02
Rot. Bonds7

About 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea

1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 50822754) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea
PubChem CID50822754
Molecular FormulaC21H27N3O3S2
Molecular Weight433.60 g/mol
Exact Mass433.15
IUPAC Name1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NCCC2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C21H27N3O3S2/c1-28-19-7-5-6-18(16-19)23-21(25)22-13-10-17-11-14-24(15-12-17)29(26,27)20-8-3-2-4-9-20/h2-9,16-17H,10-15H2,1H3,(H2,22,23,25)
InChIKeyRRISOJXUZPQEJF-UHFFFAOYSA-N
XLogP4.02
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Carbonic anhydrase inhibitor 3
CID 38150302
3-(3-Methyl-3-phenethylureido)benzenesulfonamide
CID 157049317
2-(4-methylphenyl)sulfanyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4789030
N-phenyl-N'-[4-(1-piperidinylsulfonyl)phenyl]urea
CID 1011581
7-(benzenesulfonyl)-N-phenyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 3232686
1-[(3-Fluorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea
CID 56928663
N-[(2-Fluorophenyl)methyl]-N'-[4-(piperidine-1-sulfonyl)phenyl]urea
CID 66610017
1-[(4-Fluorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea
CID 66610805
1-Benzyl-3-(4-piperidin-1-ylsulfonylphenyl)urea
CID 66611088
4-(3-hexylureido)-N-phenylbenzenesulfonamide
CID 46882764
1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
CID 1209552
1-[(4-fluorophenyl)sulfonyl]-N-[3-(methylthio)phenyl]-3-piperidinecarboxamide
CID 2983047

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea (CID 50822754) is 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)NCCC2CCN(S(=O)(=O)c3ccccc3)CC2)c1.
What is the InChIKey of 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is RRISOJXUZPQEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c1-28-19-7-5-6-18(16-19)23-21(25)22-13-10-17-11-14-24(15-12-17)29(26,27)20-8-3-2-4-9-20/h2-9,16-17H,10-15H2,1H3,(H2,22,23,25).
What are the key properties of 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea?
1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 433.60 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 50822754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).