N-[3-[(3R,4S)-1-(5-cyanopentyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide

C20H31N3O2S — CID 21355990

IUPACN-[3-[(3R,4S)-1-(5-cyanopentyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide
SMILESC[C@H]1CN(CCCCCC#N)CC[C@]1(C)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C20H31N3O2S/c1-17-16-23(13-7-5-4-6-12-21)14-11-20(17,2)18-9-8-10-19(15-18)22-26(3,24)25/h8-10,15,17,22H,4-7,11,13-14,16H2,1-3H3/t17-,20-/m0/s1
InChIKeyVRHZGAZDBPYXGE-PXNSSMCTSA-N
MW377.55 g/mol
LogP3.74
Rot. Bonds8

About N-[3-[(3R,4S)-1-(5-cyanopentyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide

N-[3-[(3R,4S)-1-(5-cyanopentyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide (PubChem CID 21355990) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is N-[3-[(3R,4S)-1-(5-cyanopentyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(3R,4S)-1-(5-cyanopentyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide
PubChem CID21355990
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC NameN-[3-[(3R,4S)-1-(5-cyanopentyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide
SMILESC[C@H]1CN(CCCCCC#N)CC[C@]1(C)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C20H31N3O2S/c1-17-16-23(13-7-5-4-6-12-21)14-11-20(17,2)18-9-8-10-19(15-18)22-26(3,24)25/h8-10,15,17,22H,4-7,11,13-14,16H2,1-3H3/t17-,20-/m0/s1
InChIKeyVRHZGAZDBPYXGE-PXNSSMCTSA-N
XLogP3.74
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,4S)-1-(5-cyanopentyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(3R,4S)-1-(5-cyanopentyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide (CID 21355990) is N-[3-[(3R,4S)-1-(5-cyanopentyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(3R,4S)-1-(5-cyanopentyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(3R,4S)-1-(5-cyanopentyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide is C[C@H]1CN(CCCCCC#N)CC[C@]1(C)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[(3R,4S)-1-(5-cyanopentyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide?
The InChIKey is VRHZGAZDBPYXGE-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-17-16-23(13-7-5-4-6-12-21)14-11-20(17,2)18-9-8-10-19(15-18)22-26(3,24)25/h8-10,15,17,22H,4-7,11,13-14,16H2,1-3H3/t17-,20-/m0/s1.
What are the key properties of N-[3-[(3R,4S)-1-(5-cyanopentyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide?
N-[3-[(3R,4S)-1-(5-cyanopentyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide has a molecular weight of 377.55 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R,4S)-1-(5-cyanopentyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 21355990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).