3-chloro-4-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile

C16H22ClN3O3S — CID 131916912

IUPAC3-chloro-4-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCN(C)CC1(CO)CCCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C1
InChIInChI=1S/C16H22ClN3O3S/c1-19(2)10-16(12-21)6-3-7-20(11-16)24(22,23)15-5-4-13(9-18)8-14(15)17/h4-5,8,21H,3,6-7,10-12H2,1-2H3
InChIKeyGSYQGMYXEJWUBE-UHFFFAOYSA-N
MW371.89 g/mol
LogP1.54
Rot. Bonds5

About 3-chloro-4-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile

3-chloro-4-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 131916912) has the molecular formula C16H22ClN3O3S and a molecular weight of 371.89 g/mol. Its IUPAC name is 3-chloro-4-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-chloro-4-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID131916912
Molecular FormulaC16H22ClN3O3S
Molecular Weight371.89 g/mol
Exact Mass371.11
IUPAC Name3-chloro-4-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCN(C)CC1(CO)CCCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C1
InChIInChI=1S/C16H22ClN3O3S/c1-19(2)10-16(12-21)6-3-7-20(11-16)24(22,23)15-5-4-13(9-18)8-14(15)17/h4-5,8,21H,3,6-7,10-12H2,1-2H3
InChIKeyGSYQGMYXEJWUBE-UHFFFAOYSA-N
XLogP1.54
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-chloro-4-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile (CID 131916912) is 3-chloro-4-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-chloro-4-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-chloro-4-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile is CN(C)CC1(CO)CCCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C1.
What is the InChIKey of 3-chloro-4-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is GSYQGMYXEJWUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O3S/c1-19(2)10-16(12-21)6-3-7-20(11-16)24(22,23)15-5-4-13(9-18)8-14(15)17/h4-5,8,21H,3,6-7,10-12H2,1-2H3.
What are the key properties of 3-chloro-4-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile?
3-chloro-4-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 371.89 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 131916912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).