N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-3-methylbenzenesulfonamide

C21H26Cl2N2O4S — CID 68580116

IUPACN-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NC[C@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C21H26Cl2N2O4S/c1-15-3-2-4-19(11-15)30(27,28)24-13-16(26)14-25-9-7-17(8-10-25)29-18-5-6-20(22)21(23)12-18/h2-6,11-12,16-17,24,26H,7-10,13-14H2,1H3/t16-/m0/s1
InChIKeyWICSVOKQYKKTRX-INIZCTEOSA-N
MW473.42 g/mol
LogP3.48
Rot. Bonds8

About N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-3-methylbenzenesulfonamide

N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-3-methylbenzenesulfonamide (PubChem CID 68580116) has the molecular formula C21H26Cl2N2O4S and a molecular weight of 473.42 g/mol. Its IUPAC name is N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-3-methylbenzenesulfonamide
PubChem CID68580116
Molecular FormulaC21H26Cl2N2O4S
Molecular Weight473.42 g/mol
Exact Mass472.10
IUPAC NameN-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NC[C@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C21H26Cl2N2O4S/c1-15-3-2-4-19(11-15)30(27,28)24-13-16(26)14-25-9-7-17(8-10-25)29-18-5-6-20(22)21(23)12-18/h2-6,11-12,16-17,24,26H,7-10,13-14H2,1H3/t16-/m0/s1
InChIKeyWICSVOKQYKKTRX-INIZCTEOSA-N
XLogP3.48
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methylbenzenesulfonamide
CID 68580466
N-[2-chloro-4-[[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]sulfamoyl]phenyl]acetamide
CID 68588243
N-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 68581624
N-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 68580273
1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 141041950
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-3-(dimethylamino)benzamide
CID 68580411
N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-3-methylbenzamide
CID 153458835
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]quinoline-2-carboxamide
CID 68583175
N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-1H-pyridine-3-carboxamide
CID 91598878
N-(2-hydroxybutyl)-3-methylbenzenesulfonamide
CID 5018849
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-1H-quinoline-4-carboxamide
CID 59295994
(E)-3-amino-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methanimidoylprop-2-enamide
CID 142274557

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-3-methylbenzenesulfonamide (CID 68580116) is N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)NC[C@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1.
What is the InChIKey of N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-3-methylbenzenesulfonamide?
The InChIKey is WICSVOKQYKKTRX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26Cl2N2O4S/c1-15-3-2-4-19(11-15)30(27,28)24-13-16(26)14-25-9-7-17(8-10-25)29-18-5-6-20(22)21(23)12-18/h2-6,11-12,16-17,24,26H,7-10,13-14H2,1H3/t16-/m0/s1.
What are the key properties of N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-3-methylbenzenesulfonamide?
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-3-methylbenzenesulfonamide has a molecular weight of 473.42 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 68580116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).