N-[[1-(3-chloro-4-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide;methane

C23H39ClN2O4S — CID 173136367

IUPACN-[[1-(3-chloro-4-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide;methane
SMILESC.C.O=C(NCC1CCCCN1S(=O)(=O)c1ccc(O)c(Cl)c1)C1CCCCCCC1
InChIInChI=1S/C21H31ClN2O4S.2CH4/c22-19-14-18(11-12-20(19)25)29(27,28)24-13-7-6-10-17(24)15-23-21(26)16-8-4-2-1-3-5-9-16;;/h11-12,14,16-17,25H,1-10,13,15H2,(H,23,26);2*1H4
InChIKeyCOKRDRWPLZIXFM-UHFFFAOYSA-N
MW475.10 g/mol
LogP5.34
Rot. Bonds5

About N-[[1-(3-chloro-4-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide;methane

N-[[1-(3-chloro-4-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide;methane (PubChem CID 173136367) has the molecular formula C23H39ClN2O4S and a molecular weight of 475.10 g/mol. Its IUPAC name is N-[[1-(3-chloro-4-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide;methane.

Molecular Properties

Compound NameN-[[1-(3-chloro-4-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide;methane
PubChem CID173136367
Molecular FormulaC23H39ClN2O4S
Molecular Weight475.10 g/mol
Exact Mass474.23
IUPAC NameN-[[1-(3-chloro-4-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide;methane
SMILESC.C.O=C(NCC1CCCCN1S(=O)(=O)c1ccc(O)c(Cl)c1)C1CCCCCCC1
InChIInChI=1S/C21H31ClN2O4S.2CH4/c22-19-14-18(11-12-20(19)25)29(27,28)24-13-7-6-10-17(24)15-23-21(26)16-8-4-2-1-3-5-9-16;;/h11-12,14,16-17,25H,1-10,13,15H2,(H,23,26);2*1H4
InChIKeyCOKRDRWPLZIXFM-UHFFFAOYSA-N
XLogP5.34
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.10
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(4-fluoro-3-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide
CID 173136001
3-amino-N-[[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584695
N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]ethyl]cyclooctanecarboxamide;methane
CID 173136016
3-amino-N-[[1-(3-chlorophenyl)sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride
CID 120584700
2-chloro-4-(2-ethylazepan-1-yl)sulfonylaniline
CID 104690556
N-[[(2R)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl]pyridine-4-carboxamide
CID 71172557
2-chloro-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215234
1-cyclooctyl-3-[[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl]urea
CID 173136198
N-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide
CID 26870754
3-amino-N-[(1-naphthalen-2-ylsulfonylpiperidin-2-yl)methyl]propanamide;hydrochloride
CID 120584760
3-amino-N-[[1-(3,4-diethylphenyl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584507
2-amino-4-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonylphenol
CID 43104623

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chloro-4-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide;methane?
The IUPAC name of N-[[1-(3-chloro-4-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide;methane (CID 173136367) is N-[[1-(3-chloro-4-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide;methane.
What is the SMILES notation for N-[[1-(3-chloro-4-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide;methane?
The canonical SMILES for N-[[1-(3-chloro-4-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide;methane is C.C.O=C(NCC1CCCCN1S(=O)(=O)c1ccc(O)c(Cl)c1)C1CCCCCCC1.
What is the InChIKey of N-[[1-(3-chloro-4-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide;methane?
The InChIKey is COKRDRWPLZIXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O4S.2CH4/c22-19-14-18(11-12-20(19)25)29(27,28)24-13-7-6-10-17(24)15-23-21(26)16-8-4-2-1-3-5-9-16;;/h11-12,14,16-17,25H,1-10,13,15H2,(H,23,26);2*1H4.
What are the key properties of N-[[1-(3-chloro-4-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide;methane?
N-[[1-(3-chloro-4-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide;methane has a molecular weight of 475.10 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chloro-4-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide;methane is sourced from PubChem (CID 173136367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).