(3R,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(dimethylsulfamoylamino)-3-hydroxypiperidine

C14H21ClFN3O3S — CID 118785716

IUPAC(3R,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(dimethylsulfamoylamino)-3-hydroxypiperidine
SMILESCN(C)S(=O)(=O)N[C@@H]1CCN(Cc2ccc(F)c(Cl)c2)C[C@H]1O
InChIInChI=1S/C14H21ClFN3O3S/c1-18(2)23(21,22)17-13-5-6-19(9-14(13)20)8-10-3-4-12(16)11(15)7-10/h3-4,7,13-14,17,20H,5-6,8-9H2,1-2H3/t13-,14-/m1/s1
InChIKeyZJUMOGCPYATOIW-ZIAGYGMSSA-N
MW365.86 g/mol
LogP0.81
Rot. Bonds5

About (3R,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(dimethylsulfamoylamino)-3-hydroxypiperidine

(3R,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(dimethylsulfamoylamino)-3-hydroxypiperidine (PubChem CID 118785716) has the molecular formula C14H21ClFN3O3S and a molecular weight of 365.86 g/mol. Its IUPAC name is (3R,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(dimethylsulfamoylamino)-3-hydroxypiperidine.

Molecular Properties

Compound Name(3R,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(dimethylsulfamoylamino)-3-hydroxypiperidine
PubChem CID118785716
Molecular FormulaC14H21ClFN3O3S
Molecular Weight365.86 g/mol
Exact Mass365.10
IUPAC Name(3R,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(dimethylsulfamoylamino)-3-hydroxypiperidine
SMILESCN(C)S(=O)(=O)N[C@@H]1CCN(Cc2ccc(F)c(Cl)c2)C[C@H]1O
InChIInChI=1S/C14H21ClFN3O3S/c1-18(2)23(21,22)17-13-5-6-19(9-14(13)20)8-10-3-4-12(16)11(15)7-10/h3-4,7,13-14,17,20H,5-6,8-9H2,1-2H3/t13-,14-/m1/s1
InChIKeyZJUMOGCPYATOIW-ZIAGYGMSSA-N
XLogP0.81
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(dimethylsulfamoylamino)-3-hydroxypiperidine
CID 118762309
(3R,4R)-1-[(4-chlorophenyl)methyl]-4-(dimethylsulfamoylamino)-3-hydroxypiperidine
CID 118785578
(3R,4R)-4-(dimethylsulfamoylamino)-3-hydroxy-1-[[4-(2-methylpropyl)phenyl]methyl]piperidine
CID 118760807
(3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 134706937
4-[[(3R,4R)-4-(dimethylsulfamoylamino)-3-hydroxypiperidin-1-yl]methyl]-2-propan-2-ylpyrimidine
CID 118765711
N-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 75439395
2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]ethylcarbamic acid
CID 68847048
1-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]piperidin-4-ol
CID 70735974
(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(2-methoxyethylamino)piperidin-3-ol
CID 46960615
1-benzyl-4-(dimethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine
CID 170638454
(3R)-1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-amine
CID 24904788
1-[(3-chloro-4-fluorophenyl)methyl]piperidine-4-carbothioamide
CID 103038018

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(dimethylsulfamoylamino)-3-hydroxypiperidine?
The IUPAC name of (3R,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(dimethylsulfamoylamino)-3-hydroxypiperidine (CID 118785716) is (3R,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(dimethylsulfamoylamino)-3-hydroxypiperidine.
What is the SMILES notation for (3R,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(dimethylsulfamoylamino)-3-hydroxypiperidine?
The canonical SMILES for (3R,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(dimethylsulfamoylamino)-3-hydroxypiperidine is CN(C)S(=O)(=O)N[C@@H]1CCN(Cc2ccc(F)c(Cl)c2)C[C@H]1O.
What is the InChIKey of (3R,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(dimethylsulfamoylamino)-3-hydroxypiperidine?
The InChIKey is ZJUMOGCPYATOIW-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H21ClFN3O3S/c1-18(2)23(21,22)17-13-5-6-19(9-14(13)20)8-10-3-4-12(16)11(15)7-10/h3-4,7,13-14,17,20H,5-6,8-9H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of (3R,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(dimethylsulfamoylamino)-3-hydroxypiperidine?
(3R,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(dimethylsulfamoylamino)-3-hydroxypiperidine has a molecular weight of 365.86 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(dimethylsulfamoylamino)-3-hydroxypiperidine is sourced from PubChem (CID 118785716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).