3-cyclopentylsulfonyl-4-methyl-N-[(3-methyloxetan-3-yl)methyl]aniline

C17H25NO3S — CID 167782862

IUPAC3-cyclopentylsulfonyl-4-methyl-N-[(3-methyloxetan-3-yl)methyl]aniline
SMILESCc1ccc(NCC2(C)COC2)cc1S(=O)(=O)C1CCCC1
InChIInChI=1S/C17H25NO3S/c1-13-7-8-14(18-10-17(2)11-21-12-17)9-16(13)22(19,20)15-5-3-4-6-15/h7-9,15,18H,3-6,10-12H2,1-2H3
InChIKeyPLRZUPGUGHBQDC-UHFFFAOYSA-N
MW323.46 g/mol
LogP3.16
Rot. Bonds5

About 3-cyclopentylsulfonyl-4-methyl-N-[(3-methyloxetan-3-yl)methyl]aniline

3-cyclopentylsulfonyl-4-methyl-N-[(3-methyloxetan-3-yl)methyl]aniline (PubChem CID 167782862) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 3-cyclopentylsulfonyl-4-methyl-N-[(3-methyloxetan-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-cyclopentylsulfonyl-4-methyl-N-[(3-methyloxetan-3-yl)methyl]aniline
PubChem CID167782862
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name3-cyclopentylsulfonyl-4-methyl-N-[(3-methyloxetan-3-yl)methyl]aniline
SMILESCc1ccc(NCC2(C)COC2)cc1S(=O)(=O)C1CCCC1
InChIInChI=1S/C17H25NO3S/c1-13-7-8-14(18-10-17(2)11-21-12-17)9-16(13)22(19,20)15-5-3-4-6-15/h7-9,15,18H,3-6,10-12H2,1-2H3
InChIKeyPLRZUPGUGHBQDC-UHFFFAOYSA-N
XLogP3.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentylsulfonyl-4-methyl-N-[(3-methyloxetan-3-yl)methyl]aniline?
The IUPAC name of 3-cyclopentylsulfonyl-4-methyl-N-[(3-methyloxetan-3-yl)methyl]aniline (CID 167782862) is 3-cyclopentylsulfonyl-4-methyl-N-[(3-methyloxetan-3-yl)methyl]aniline.
What is the SMILES notation for 3-cyclopentylsulfonyl-4-methyl-N-[(3-methyloxetan-3-yl)methyl]aniline?
The canonical SMILES for 3-cyclopentylsulfonyl-4-methyl-N-[(3-methyloxetan-3-yl)methyl]aniline is Cc1ccc(NCC2(C)COC2)cc1S(=O)(=O)C1CCCC1.
What is the InChIKey of 3-cyclopentylsulfonyl-4-methyl-N-[(3-methyloxetan-3-yl)methyl]aniline?
The InChIKey is PLRZUPGUGHBQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-13-7-8-14(18-10-17(2)11-21-12-17)9-16(13)22(19,20)15-5-3-4-6-15/h7-9,15,18H,3-6,10-12H2,1-2H3.
What are the key properties of 3-cyclopentylsulfonyl-4-methyl-N-[(3-methyloxetan-3-yl)methyl]aniline?
3-cyclopentylsulfonyl-4-methyl-N-[(3-methyloxetan-3-yl)methyl]aniline has a molecular weight of 323.46 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentylsulfonyl-4-methyl-N-[(3-methyloxetan-3-yl)methyl]aniline is sourced from PubChem (CID 167782862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).