(4R)-4-(4,5-dichloro-2-prop-2-enoxyphenyl)-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide

C22H32Cl2N2O4S — CID 167323241

IUPAC(4R)-4-(4,5-dichloro-2-prop-2-enoxyphenyl)-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide
SMILESC=CCOc1cc(Cl)c(Cl)cc1[C@H](CC(C)(C)S(N)=O)C1CCN(C(=O)[C@H](C)O)CC1
InChIInChI=1S/C22H32Cl2N2O4S/c1-5-10-30-20-12-19(24)18(23)11-16(20)17(13-22(3,4)31(25)29)15-6-8-26(9-7-15)21(28)14(2)27/h5,11-12,14-15,17,27H,1,6-10,13,25H2,2-4H3/t14-,17+,31?/m0/s1
InChIKeyJFNPEQBCDWBEMD-ZCEJCWSLSA-N
MW491.48 g/mol
LogP4.05
Rot. Bonds9

About (4R)-4-(4,5-dichloro-2-prop-2-enoxyphenyl)-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide

(4R)-4-(4,5-dichloro-2-prop-2-enoxyphenyl)-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide (PubChem CID 167323241) has the molecular formula C22H32Cl2N2O4S and a molecular weight of 491.48 g/mol. Its IUPAC name is (4R)-4-(4,5-dichloro-2-prop-2-enoxyphenyl)-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide.

Molecular Properties

Compound Name(4R)-4-(4,5-dichloro-2-prop-2-enoxyphenyl)-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide
PubChem CID167323241
Molecular FormulaC22H32Cl2N2O4S
Molecular Weight491.48 g/mol
Exact Mass490.15
IUPAC Name(4R)-4-(4,5-dichloro-2-prop-2-enoxyphenyl)-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide
SMILESC=CCOc1cc(Cl)c(Cl)cc1[C@H](CC(C)(C)S(N)=O)C1CCN(C(=O)[C@H](C)O)CC1
InChIInChI=1S/C22H32Cl2N2O4S/c1-5-10-30-20-12-19(24)18(23)11-16(20)17(13-22(3,4)31(25)29)15-6-8-26(9-7-15)21(28)14(2)27/h5,11-12,14-15,17,27H,1,6-10,13,25H2,2-4H3/t14-,17+,31?/m0/s1
InChIKeyJFNPEQBCDWBEMD-ZCEJCWSLSA-N
XLogP4.05
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R)-1-[4-[(tert-butylsulfinylamino)-(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 156723145
(4R)-4-(4,5-dichloro-2-hydroxyphenyl)-2-methyl-4-[1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-4-yl]butane-2-sulfinamide
CID 167323295
(4R)-4-(5-chloro-4-cyano-2-methoxyphenyl)-4-[1-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide
CID 167323532
(4R)-4-(5-chloro-2-methoxyphenyl)-4-[1-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide
CID 167323229
(4R)-4-(3-chloro-2-fluoro-6-hydroxy-4-methylphenyl)-4-[1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]-2-methylbutane-2-sulfinamide
CID 167323356
4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine;2-methylpropane-2-sulfinamide
CID 156723221
tert-butyl 3-[(tert-butylsulfanylamino)-(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]azetidine-1-carboxylate
CID 156723123
(2R)-1-[4-[(4,5-dichloro-2-methoxyphenyl)-(methylamino)methyl]piperidin-1-yl]-2,3-dihydroxypropan-1-one
CID 167323382
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 115966082
prop-2-enyl 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 112627490
cyclopropyl-(2,3-dichloro-6-prop-2-enoxyphenyl)methanamine
CID 122442298
tert-butyl N-[(2R)-1-[4-[(tert-butylsulfinylamino)-(4,5-dichloro-2-hydroxyphenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 156723252

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4,5-dichloro-2-prop-2-enoxyphenyl)-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide?
The IUPAC name of (4R)-4-(4,5-dichloro-2-prop-2-enoxyphenyl)-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide (CID 167323241) is (4R)-4-(4,5-dichloro-2-prop-2-enoxyphenyl)-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide.
What is the SMILES notation for (4R)-4-(4,5-dichloro-2-prop-2-enoxyphenyl)-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide?
The canonical SMILES for (4R)-4-(4,5-dichloro-2-prop-2-enoxyphenyl)-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide is C=CCOc1cc(Cl)c(Cl)cc1[C@H](CC(C)(C)S(N)=O)C1CCN(C(=O)[C@H](C)O)CC1.
What is the InChIKey of (4R)-4-(4,5-dichloro-2-prop-2-enoxyphenyl)-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide?
The InChIKey is JFNPEQBCDWBEMD-ZCEJCWSLSA-N. The full InChI is InChI=1S/C22H32Cl2N2O4S/c1-5-10-30-20-12-19(24)18(23)11-16(20)17(13-22(3,4)31(25)29)15-6-8-26(9-7-15)21(28)14(2)27/h5,11-12,14-15,17,27H,1,6-10,13,25H2,2-4H3/t14-,17+,31?/m0/s1.
What are the key properties of (4R)-4-(4,5-dichloro-2-prop-2-enoxyphenyl)-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide?
(4R)-4-(4,5-dichloro-2-prop-2-enoxyphenyl)-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide has a molecular weight of 491.48 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4,5-dichloro-2-prop-2-enoxyphenyl)-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide is sourced from PubChem (CID 167323241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).