(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

C23H28Cl2FN3O4S — CID 167323356

IUPAC(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
SMILESCc1cc(O)c([C@H](CC(C)(C)S(N)=O)C2CCN(C(=O)c3c[nH]c(=O)c(Cl)c3)CC2)c(F)c1Cl
InChIInChI=1S/C23H28Cl2FN3O4S/c1-12-8-17(30)18(20(26)19(12)25)15(10-23(2,3)34(27)33)13-4-6-29(7-5-13)22(32)14-9-16(24)21(31)28-11-14/h8-9,11,13,15,30H,4-7,10,27H2,1-3H3,(H,28,31)/t15-,34?/m1/s1
InChIKeyKMLWYNUDYRLDHG-FMGWZVQMSA-N
MW532.47 g/mol
LogP4.26
Rot. Bonds6

About (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

(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 (PubChem CID 167323356) has the molecular formula C23H28Cl2FN3O4S and a molecular weight of 532.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167323356
Molecular FormulaC23H28Cl2FN3O4S
Molecular Weight532.47 g/mol
Exact Mass531.12
IUPAC Name(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
SMILESCc1cc(O)c([C@H](CC(C)(C)S(N)=O)C2CCN(C(=O)c3c[nH]c(=O)c(Cl)c3)CC2)c(F)c1Cl
InChIInChI=1S/C23H28Cl2FN3O4S/c1-12-8-17(30)18(20(26)19(12)25)15(10-23(2,3)34(27)33)13-4-6-29(7-5-13)22(32)14-9-16(24)21(31)28-11-14/h8-9,11,13,15,30H,4-7,10,27H2,1-3H3,(H,28,31)/t15-,34?/m1/s1
InChIKeyKMLWYNUDYRLDHG-FMGWZVQMSA-N
XLogP4.26
TPSA116.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.47
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-(4,5-dichloro-2-hydroxyphenyl)-2-methyl-4-[1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-4-yl]butane-2-sulfinamide
CID 167323295
3-chloro-5-[4-[hydroxy(diphenyl)methyl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 44756569
3-chloro-5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyridin-2-one
CID 56816482
3-chloro-5-[(3R,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1H-pyridin-2-one
CID 134699659
3-chloro-5-[(3S)-3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 97154594
8-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
CID 70728690
3-chloro-5-[(3S)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 124951550
3-chloro-5-[3-(2-methylphenyl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 70763427
3-chloro-5-[2-(4-methylpentyl)morpholine-4-carbonyl]-1H-pyridin-2-one
CID 56866305
3-chloro-5-(4-phenylazepane-1-carbonyl)-1H-pyridin-2-one
CID 77081700
3-chloro-5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
CID 121192500
3-chloro-5-[(2S)-2-(1,4-dimethylimidazol-2-yl)morpholine-4-carbonyl]-1H-pyridin-2-one
CID 124992992

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(O)c([C@H](CC(C)(C)S(N)=O)C2CCN(C(=O)c3c[nH]c(=O)c(Cl)c3)CC2)c(F)c1Cl.
What is the InChIKey of (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?
The InChIKey is KMLWYNUDYRLDHG-FMGWZVQMSA-N. The full InChI is InChI=1S/C23H28Cl2FN3O4S/c1-12-8-17(30)18(20(26)19(12)25)15(10-23(2,3)34(27)33)13-4-6-29(7-5-13)22(32)14-9-16(24)21(31)28-11-14/h8-9,11,13,15,30H,4-7,10,27H2,1-3H3,(H,28,31)/t15-,34?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 532.47 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167323356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).