N-[[(3S)-1-(2-methoxy-5-methylbenzoyl)piperidin-3-yl]methyl]propane-1-sulfonamide

C18H28N2O4S — CID 145184484

IUPACN-[[(3S)-1-(2-methoxy-5-methylbenzoyl)piperidin-3-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC[C@H]1CCCN(C(=O)c2cc(C)ccc2OC)C1
InChIInChI=1S/C18H28N2O4S/c1-4-10-25(22,23)19-12-15-6-5-9-20(13-15)18(21)16-11-14(2)7-8-17(16)24-3/h7-8,11,15,19H,4-6,9-10,12-13H2,1-3H3/t15-/m1/s1
InChIKeyKFPVXOYIFFUCBW-OAHLLOKOSA-N
MW368.50 g/mol
LogP2.19
Rot. Bonds7

About N-[[(3S)-1-(2-methoxy-5-methylbenzoyl)piperidin-3-yl]methyl]propane-1-sulfonamide

N-[[(3S)-1-(2-methoxy-5-methylbenzoyl)piperidin-3-yl]methyl]propane-1-sulfonamide (PubChem CID 145184484) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is N-[[(3S)-1-(2-methoxy-5-methylbenzoyl)piperidin-3-yl]methyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[(3S)-1-(2-methoxy-5-methylbenzoyl)piperidin-3-yl]methyl]propane-1-sulfonamide
PubChem CID145184484
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC NameN-[[(3S)-1-(2-methoxy-5-methylbenzoyl)piperidin-3-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC[C@H]1CCCN(C(=O)c2cc(C)ccc2OC)C1
InChIInChI=1S/C18H28N2O4S/c1-4-10-25(22,23)19-12-15-6-5-9-20(13-15)18(21)16-11-14(2)7-8-17(16)24-3/h7-8,11,15,19H,4-6,9-10,12-13H2,1-3H3/t15-/m1/s1
InChIKeyKFPVXOYIFFUCBW-OAHLLOKOSA-N
XLogP2.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2-methoxy-5-methylbenzoyl)piperidin-4-yl]propane-1-sulfonamide
CID 55655211
(5-fluoro-2-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398683
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 80668159
[3-(aminomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 62504749
[3-(chloromethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 63392981
(2,5-dimethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422311
N-[[(3S)-1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]piperidin-3-yl]methyl]butanamide
CID 52861399
(3-ethylpiperidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 43430151
(2-fluoro-4-methylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397919
(2,5-dimethoxyphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62355921
[3-(aminomethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride
CID 119464934
N-[[1-(2-phenoxybenzoyl)piperidin-3-yl]methyl]methanesulfonamide
CID 47029623

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(2-methoxy-5-methylbenzoyl)piperidin-3-yl]methyl]propane-1-sulfonamide?
The IUPAC name of N-[[(3S)-1-(2-methoxy-5-methylbenzoyl)piperidin-3-yl]methyl]propane-1-sulfonamide (CID 145184484) is N-[[(3S)-1-(2-methoxy-5-methylbenzoyl)piperidin-3-yl]methyl]propane-1-sulfonamide.
What is the SMILES notation for N-[[(3S)-1-(2-methoxy-5-methylbenzoyl)piperidin-3-yl]methyl]propane-1-sulfonamide?
The canonical SMILES for N-[[(3S)-1-(2-methoxy-5-methylbenzoyl)piperidin-3-yl]methyl]propane-1-sulfonamide is CCCS(=O)(=O)NC[C@H]1CCCN(C(=O)c2cc(C)ccc2OC)C1.
What is the InChIKey of N-[[(3S)-1-(2-methoxy-5-methylbenzoyl)piperidin-3-yl]methyl]propane-1-sulfonamide?
The InChIKey is KFPVXOYIFFUCBW-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-4-10-25(22,23)19-12-15-6-5-9-20(13-15)18(21)16-11-14(2)7-8-17(16)24-3/h7-8,11,15,19H,4-6,9-10,12-13H2,1-3H3/t15-/m1/s1.
What are the key properties of N-[[(3S)-1-(2-methoxy-5-methylbenzoyl)piperidin-3-yl]methyl]propane-1-sulfonamide?
N-[[(3S)-1-(2-methoxy-5-methylbenzoyl)piperidin-3-yl]methyl]propane-1-sulfonamide has a molecular weight of 368.50 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(2-methoxy-5-methylbenzoyl)piperidin-3-yl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 145184484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).