(4R)-4-(4,5-dichloro-2-hydroxyphenyl)-2-methyl-4-[1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-4-yl]butane-2-sulfinamide

C22H33Cl2N3O3S — CID 167323295

IUPAC(4R)-4-(4,5-dichloro-2-hydroxyphenyl)-2-methyl-4-[1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-4-yl]butane-2-sulfinamide
SMILESCN1CC[C@@H](C(=O)N2CCC([C@@H](CC(C)(C)S(N)=O)c3cc(Cl)c(Cl)cc3O)CC2)C1
InChIInChI=1S/C22H33Cl2N3O3S/c1-22(2,31(25)30)12-17(16-10-18(23)19(24)11-20(16)28)14-5-8-27(9-6-14)21(29)15-4-7-26(3)13-15/h10-11,14-15,17,28H,4-9,12-13,25H2,1-3H3/t15-,17-,31?/m1/s1
InChIKeyCLVJUZKJFXQJBB-TZSQPJSNSA-N
MW490.50 g/mol
LogP3.76
Rot. Bonds6

About (4R)-4-(4,5-dichloro-2-hydroxyphenyl)-2-methyl-4-[1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-4-yl]butane-2-sulfinamide

(4R)-4-(4,5-dichloro-2-hydroxyphenyl)-2-methyl-4-[1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-4-yl]butane-2-sulfinamide (PubChem CID 167323295) has the molecular formula C22H33Cl2N3O3S and a molecular weight of 490.50 g/mol. Its IUPAC name is (4R)-4-(4,5-dichloro-2-hydroxyphenyl)-2-methyl-4-[1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-4-yl]butane-2-sulfinamide.

Molecular Properties

Compound Name(4R)-4-(4,5-dichloro-2-hydroxyphenyl)-2-methyl-4-[1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-4-yl]butane-2-sulfinamide
PubChem CID167323295
Molecular FormulaC22H33Cl2N3O3S
Molecular Weight490.50 g/mol
Exact Mass489.16
IUPAC Name(4R)-4-(4,5-dichloro-2-hydroxyphenyl)-2-methyl-4-[1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-4-yl]butane-2-sulfinamide
SMILESCN1CC[C@@H](C(=O)N2CCC([C@@H](CC(C)(C)S(N)=O)c3cc(Cl)c(Cl)cc3O)CC2)C1
InChIInChI=1S/C22H33Cl2N3O3S/c1-22(2,31(25)30)12-17(16-10-18(23)19(24)11-20(16)28)14-5-8-27(9-6-14)21(29)15-4-7-26(3)13-15/h10-11,14-15,17,28H,4-9,12-13,25H2,1-3H3/t15-,17-,31?/m1/s1
InChIKeyCLVJUZKJFXQJBB-TZSQPJSNSA-N
XLogP3.76
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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-(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-(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
(1-methylpyrrolidin-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110855027
[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 167480597
(4-tert-butylpiperidin-1-yl)-(1-methylazetidin-3-yl)methanone
CID 171417283
tert-butyl N-[(2R)-1-[4-[(tert-butylsulfinylamino)-(4,5-dichloro-2-hydroxyphenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 156723252
2-amino-2-methyl-1-(1-methylpyrrolidin-3-yl)propan-1-one
CID 116915429
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone
CID 96580820
(4-aminopiperidin-1-yl)-[(3R)-1-methylpiperidin-3-yl]methanone
CID 129493268
3-amino-2,2-dimethyl-1-(1-methylpyrrolidin-3-yl)propan-1-one
CID 116915700
2-[(tert-butylsulfanylamino)-[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4,5-dichlorophenol
CID 156723212

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4,5-dichloro-2-hydroxyphenyl)-2-methyl-4-[1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-4-yl]butane-2-sulfinamide?
The IUPAC name of (4R)-4-(4,5-dichloro-2-hydroxyphenyl)-2-methyl-4-[1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-4-yl]butane-2-sulfinamide (CID 167323295) is (4R)-4-(4,5-dichloro-2-hydroxyphenyl)-2-methyl-4-[1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-4-yl]butane-2-sulfinamide.
What is the SMILES notation for (4R)-4-(4,5-dichloro-2-hydroxyphenyl)-2-methyl-4-[1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-4-yl]butane-2-sulfinamide?
The canonical SMILES for (4R)-4-(4,5-dichloro-2-hydroxyphenyl)-2-methyl-4-[1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-4-yl]butane-2-sulfinamide is CN1CC[C@@H](C(=O)N2CCC([C@@H](CC(C)(C)S(N)=O)c3cc(Cl)c(Cl)cc3O)CC2)C1.
What is the InChIKey of (4R)-4-(4,5-dichloro-2-hydroxyphenyl)-2-methyl-4-[1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-4-yl]butane-2-sulfinamide?
The InChIKey is CLVJUZKJFXQJBB-TZSQPJSNSA-N. The full InChI is InChI=1S/C22H33Cl2N3O3S/c1-22(2,31(25)30)12-17(16-10-18(23)19(24)11-20(16)28)14-5-8-27(9-6-14)21(29)15-4-7-26(3)13-15/h10-11,14-15,17,28H,4-9,12-13,25H2,1-3H3/t15-,17-,31?/m1/s1.
What are the key properties of (4R)-4-(4,5-dichloro-2-hydroxyphenyl)-2-methyl-4-[1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-4-yl]butane-2-sulfinamide?
(4R)-4-(4,5-dichloro-2-hydroxyphenyl)-2-methyl-4-[1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-4-yl]butane-2-sulfinamide has a molecular weight of 490.50 g/mol, XLogP of 3.76, 6 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-hydroxyphenyl)-2-methyl-4-[1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-4-yl]butane-2-sulfinamide is sourced from PubChem (CID 167323295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).