[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone

C21H25NO3S — CID 2976785

IUPAC[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C21H25NO3S/c1-16-3-9-20(10-4-16)26(24,25)15-18-5-7-19(8-6-18)21(23)22-13-11-17(2)12-14-22/h3-10,17H,11-15H2,1-2H3
InChIKeyNTPXVKXQQQNIMZ-UHFFFAOYSA-N
MW371.50 g/mol
LogP3.84
Rot. Bonds4

About [4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone

[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 2976785) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is [4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID2976785
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C21H25NO3S/c1-16-3-9-20(10-4-16)26(24,25)15-18-5-7-19(8-6-18)21(23)22-13-11-17(2)12-14-22/h3-10,17H,11-15H2,1-2H3
InChIKeyNTPXVKXQQQNIMZ-UHFFFAOYSA-N
XLogP3.84
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone (CID 2976785) is [4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone is Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCC(C)CC3)cc2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is NTPXVKXQQQNIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-16-3-9-20(10-4-16)26(24,25)15-18-5-7-19(8-6-18)21(23)22-13-11-17(2)12-14-22/h3-10,17H,11-15H2,1-2H3.
What are the key properties of [4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone?
[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 371.50 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 2976785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).