1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(5-chloro-2-methoxyphenyl)urea

C21H26ClN3O4S — CID 50822738

IUPAC1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(5-chloro-2-methoxyphenyl)urea
SMILESCOc1ccc(Cl)cc1NC(=O)NCCC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H26ClN3O4S/c1-29-20-8-7-17(22)15-19(20)24-21(26)23-12-9-16-10-13-25(14-11-16)30(27,28)18-5-3-2-4-6-18/h2-8,15-16H,9-14H2,1H3,(H2,23,24,26)
InChIKeyYTFANMRXZVKTKL-UHFFFAOYSA-N
MW451.98 g/mol
LogP3.96
Rot. Bonds7

About 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(5-chloro-2-methoxyphenyl)urea

1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(5-chloro-2-methoxyphenyl)urea (PubChem CID 50822738) has the molecular formula C21H26ClN3O4S and a molecular weight of 451.98 g/mol. Its IUPAC name is 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(5-chloro-2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(5-chloro-2-methoxyphenyl)urea
PubChem CID50822738
Molecular FormulaC21H26ClN3O4S
Molecular Weight451.98 g/mol
Exact Mass451.13
IUPAC Name1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(5-chloro-2-methoxyphenyl)urea
SMILESCOc1ccc(Cl)cc1NC(=O)NCCC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H26ClN3O4S/c1-29-20-8-7-17(22)15-19(20)24-21(26)23-12-9-16-10-13-25(14-11-16)30(27,28)18-5-3-2-4-6-18/h2-8,15-16H,9-14H2,1H3,(H2,23,24,26)
InChIKeyYTFANMRXZVKTKL-UHFFFAOYSA-N
XLogP3.96
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-chloro-4-methylphenyl)urea
CID 50822700
1-(4-tert-butylphenyl)sulfonyl-N-(5-chloro-2-methoxyphenyl)piperidine-4-carboxamide
CID 26582304
N-(5-chloro-2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1075516
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 55696937
N-[2-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]ethyl]-5-chloro-2-methoxybenzamide
CID 171692060
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(5-chloro-2-phenoxyphenyl)piperidine-4-carboxamide
CID 126371819
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide
CID 60604909
1-(5-chloro-2-methoxyphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 2225448
ethyl 2-[4-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]phenyl]acetate
CID 50822633
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone
CID 9087034
1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperidine-4-carboxamide
CID 1072838
1-(3,4-dimethylphenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea
CID 50822722

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(5-chloro-2-methoxyphenyl)urea?
The IUPAC name of 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(5-chloro-2-methoxyphenyl)urea (CID 50822738) is 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(5-chloro-2-methoxyphenyl)urea.
What is the SMILES notation for 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(5-chloro-2-methoxyphenyl)urea?
The canonical SMILES for 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(5-chloro-2-methoxyphenyl)urea is COc1ccc(Cl)cc1NC(=O)NCCC1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(5-chloro-2-methoxyphenyl)urea?
The InChIKey is YTFANMRXZVKTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4S/c1-29-20-8-7-17(22)15-19(20)24-21(26)23-12-9-16-10-13-25(14-11-16)30(27,28)18-5-3-2-4-6-18/h2-8,15-16H,9-14H2,1H3,(H2,23,24,26).
What are the key properties of 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(5-chloro-2-methoxyphenyl)urea?
1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(5-chloro-2-methoxyphenyl)urea has a molecular weight of 451.98 g/mol, XLogP of 3.96, 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-(5-chloro-2-methoxyphenyl)urea is sourced from PubChem (CID 50822738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).