N-[[1-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide

C21H24Cl2N2O3S2 — CID 55837456

IUPACN-[[1-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCCN(C(=O)c2cccc(CSc3cc(Cl)ccc3Cl)c2)C1
InChIInChI=1S/C21H24Cl2N2O3S2/c1-30(27,28)24-12-16-5-3-9-25(13-16)21(26)17-6-2-4-15(10-17)14-29-20-11-18(22)7-8-19(20)23/h2,4,6-8,10-11,16,24H,3,5,9,12-14H2,1H3
InChIKeyQXPAEPUVWKOQDL-UHFFFAOYSA-N
MW487.47 g/mol
LogP4.69
Rot. Bonds7

About N-[[1-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide

N-[[1-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide (PubChem CID 55837456) has the molecular formula C21H24Cl2N2O3S2 and a molecular weight of 487.47 g/mol. Its IUPAC name is N-[[1-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide
PubChem CID55837456
Molecular FormulaC21H24Cl2N2O3S2
Molecular Weight487.47 g/mol
Exact Mass486.06
IUPAC NameN-[[1-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCCN(C(=O)c2cccc(CSc3cc(Cl)ccc3Cl)c2)C1
InChIInChI=1S/C21H24Cl2N2O3S2/c1-30(27,28)24-12-16-5-3-9-25(13-16)21(26)17-6-2-4-15(10-17)14-29-20-11-18(22)7-8-19(20)23/h2,4,6-8,10-11,16,24H,3,5,9,12-14H2,1H3
InChIKeyQXPAEPUVWKOQDL-UHFFFAOYSA-N
XLogP4.69
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[1-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide with MolForge

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Related Compounds

N-[[(3S)-1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 52519272
(3-aminopiperidin-1-yl)-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone
CID 119381254
N-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methyl]methanesulfonamide
CID 51079196
N-[[1-(4-aminobenzoyl)piperidin-3-yl]methyl]methanesulfonamide
CID 60963148
[3-(methylaminomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 61205641
N-[[(3R)-1-[4-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 51954491
N-[[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 55666094
[3-(methylaminomethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
CID 119398103
N-[[(3R)-1-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 100842649
N-[[1-(7,8-dihydronaphthalene-2-carbonyl)piperidin-3-yl]methyl]methanesulfonamide
CID 146085244
N-[[1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 55665919
N-[[(3R)-1-[(1R)-1-(3-chlorophenyl)ethyl]piperidin-3-yl]methyl]methanesulfonamide
CID 100838908

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide (CID 55837456) is N-[[1-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NCC1CCCN(C(=O)c2cccc(CSc3cc(Cl)ccc3Cl)c2)C1.
What is the InChIKey of N-[[1-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide?
The InChIKey is QXPAEPUVWKOQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O3S2/c1-30(27,28)24-12-16-5-3-9-25(13-16)21(26)17-6-2-4-15(10-17)14-29-20-11-18(22)7-8-19(20)23/h2,4,6-8,10-11,16,24H,3,5,9,12-14H2,1H3.
What are the key properties of N-[[1-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide?
N-[[1-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 487.47 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 55837456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).