4-[(3,4-dimethylphenyl)methoxy]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine

C19H27N3O3S — CID 141057883

IUPAC4-[(3,4-dimethylphenyl)methoxy]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine
SMILESCc1ccc(COC2CCN(S(=O)(=O)C[C@]3(C)C=NC=N3)CC2)cc1C
InChIInChI=1S/C19H27N3O3S/c1-15-4-5-17(10-16(15)2)11-25-18-6-8-22(9-7-18)26(23,24)13-19(3)12-20-14-21-19/h4-5,10,12,14,18H,6-9,11,13H2,1-3H3/t19-/m0/s1
InChIKeyVBDIDQPYIFSRSK-IBGZPJMESA-N
MW377.51 g/mol
LogP2.49
Rot. Bonds6

About 4-[(3,4-dimethylphenyl)methoxy]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine

4-[(3,4-dimethylphenyl)methoxy]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine (PubChem CID 141057883) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is 4-[(3,4-dimethylphenyl)methoxy]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine.

Molecular Properties

Compound Name4-[(3,4-dimethylphenyl)methoxy]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine
PubChem CID141057883
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name4-[(3,4-dimethylphenyl)methoxy]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine
SMILESCc1ccc(COC2CCN(S(=O)(=O)C[C@]3(C)C=NC=N3)CC2)cc1C
InChIInChI=1S/C19H27N3O3S/c1-15-4-5-17(10-16(15)2)11-25-18-6-8-22(9-7-18)26(23,24)13-19(3)12-20-14-21-19/h4-5,10,12,14,18H,6-9,11,13H2,1-3H3/t19-/m0/s1
InChIKeyVBDIDQPYIFSRSK-IBGZPJMESA-N
XLogP2.49
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylphenyl)methoxy]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine?
The IUPAC name of 4-[(3,4-dimethylphenyl)methoxy]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine (CID 141057883) is 4-[(3,4-dimethylphenyl)methoxy]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine.
What is the SMILES notation for 4-[(3,4-dimethylphenyl)methoxy]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine?
The canonical SMILES for 4-[(3,4-dimethylphenyl)methoxy]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine is Cc1ccc(COC2CCN(S(=O)(=O)C[C@]3(C)C=NC=N3)CC2)cc1C.
What is the InChIKey of 4-[(3,4-dimethylphenyl)methoxy]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine?
The InChIKey is VBDIDQPYIFSRSK-IBGZPJMESA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-15-4-5-17(10-16(15)2)11-25-18-6-8-22(9-7-18)26(23,24)13-19(3)12-20-14-21-19/h4-5,10,12,14,18H,6-9,11,13H2,1-3H3/t19-/m0/s1.
What are the key properties of 4-[(3,4-dimethylphenyl)methoxy]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine?
4-[(3,4-dimethylphenyl)methoxy]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine has a molecular weight of 377.51 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethylphenyl)methoxy]-1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]piperidine is sourced from PubChem (CID 141057883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).