3-chloro-N-[(2R)-3-methylbutan-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide

C18H27ClN2O4S — CID 72930889

IUPAC3-chloro-N-[(2R)-3-methylbutan-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
SMILESCC(C)[C@@H](C)NC(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)c(Cl)c1
InChIInChI=1S/C18H27ClN2O4S/c1-12(2)13(3)20-18(22)14-5-6-17(16(19)11-14)25-15-7-9-21(10-8-15)26(4,23)24/h5-6,11-13,15H,7-10H2,1-4H3,(H,20,22)/t13-/m1/s1
InChIKeyLQBYBJAJCWDTKI-CYBMUJFWSA-N
MW402.94 g/mol
LogP2.92
Rot. Bonds6

About 3-chloro-N-[(2R)-3-methylbutan-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide

3-chloro-N-[(2R)-3-methylbutan-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide (PubChem CID 72930889) has the molecular formula C18H27ClN2O4S and a molecular weight of 402.94 g/mol. Its IUPAC name is 3-chloro-N-[(2R)-3-methylbutan-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(2R)-3-methylbutan-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
PubChem CID72930889
Molecular FormulaC18H27ClN2O4S
Molecular Weight402.94 g/mol
Exact Mass402.14
IUPAC Name3-chloro-N-[(2R)-3-methylbutan-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
SMILESCC(C)[C@@H](C)NC(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)c(Cl)c1
InChIInChI=1S/C18H27ClN2O4S/c1-12(2)13(3)20-18(22)14-5-6-17(16(19)11-14)25-15-7-9-21(10-8-15)26(4,23)24/h5-6,11-13,15H,7-10H2,1-4H3,(H,20,22)/t13-/m1/s1
InChIKeyLQBYBJAJCWDTKI-CYBMUJFWSA-N
XLogP2.92
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.94
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-piperidin-1-ylmethanone
CID 72870356
3-chloro-N-[2-(diethylamino)ethyl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
CID 42462227
[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-(1,2-oxazolidin-2-yl)methanone
CID 42240695
[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 45214837
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone
CID 45181445
[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 45231622
[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 42094721
N-benzyl-3-chloro-N-ethyl-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
CID 26331767
3-chloro-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
CID 42518079
4-chloro-N-[(2S)-3-methylbutan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8923234
3-chloro-N-cyclopentyl-4-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzamide
CID 97271666
3-chloro-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 97286367

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2R)-3-methylbutan-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide?
The IUPAC name of 3-chloro-N-[(2R)-3-methylbutan-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide (CID 72930889) is 3-chloro-N-[(2R)-3-methylbutan-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide.
What is the SMILES notation for 3-chloro-N-[(2R)-3-methylbutan-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide?
The canonical SMILES for 3-chloro-N-[(2R)-3-methylbutan-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide is CC(C)[C@@H](C)NC(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(2R)-3-methylbutan-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide?
The InChIKey is LQBYBJAJCWDTKI-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H27ClN2O4S/c1-12(2)13(3)20-18(22)14-5-6-17(16(19)11-14)25-15-7-9-21(10-8-15)26(4,23)24/h5-6,11-13,15H,7-10H2,1-4H3,(H,20,22)/t13-/m1/s1.
What are the key properties of 3-chloro-N-[(2R)-3-methylbutan-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide?
3-chloro-N-[(2R)-3-methylbutan-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide has a molecular weight of 402.94 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2R)-3-methylbutan-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide is sourced from PubChem (CID 72930889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).