1-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]-2-quinolin-3-ylethanone

C22H29NO3S — CID 58145116

IUPAC1-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]-2-quinolin-3-ylethanone
SMILESCCC(C)S(=O)(=O)CC1CCC(C(=O)Cc2cnc3ccccc3c2)CC1
InChIInChI=1S/C22H29NO3S/c1-3-16(2)27(25,26)15-17-8-10-19(11-9-17)22(24)13-18-12-20-6-4-5-7-21(20)23-14-18/h4-7,12,14,16-17,19H,3,8-11,13,15H2,1-2H3
InChIKeyKZCRFOUUORGHHR-UHFFFAOYSA-N
MW387.55 g/mol
LogP4.37
Rot. Bonds7

About 1-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]-2-quinolin-3-ylethanone

1-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]-2-quinolin-3-ylethanone (PubChem CID 58145116) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is 1-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]-2-quinolin-3-ylethanone.

Molecular Properties

Compound Name1-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]-2-quinolin-3-ylethanone
PubChem CID58145116
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Name1-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]-2-quinolin-3-ylethanone
SMILESCCC(C)S(=O)(=O)CC1CCC(C(=O)Cc2cnc3ccccc3c2)CC1
InChIInChI=1S/C22H29NO3S/c1-3-16(2)27(25,26)15-17-8-10-19(11-9-17)22(24)13-18-12-20-6-4-5-7-21(20)23-14-18/h4-7,12,14,16-17,19H,3,8-11,13,15H2,1-2H3
InChIKeyKZCRFOUUORGHHR-UHFFFAOYSA-N
XLogP4.37
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]-2-quinolin-3-ylethanone?
The IUPAC name of 1-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]-2-quinolin-3-ylethanone (CID 58145116) is 1-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]-2-quinolin-3-ylethanone.
What is the SMILES notation for 1-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]-2-quinolin-3-ylethanone?
The canonical SMILES for 1-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]-2-quinolin-3-ylethanone is CCC(C)S(=O)(=O)CC1CCC(C(=O)Cc2cnc3ccccc3c2)CC1.
What is the InChIKey of 1-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]-2-quinolin-3-ylethanone?
The InChIKey is KZCRFOUUORGHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-3-16(2)27(25,26)15-17-8-10-19(11-9-17)22(24)13-18-12-20-6-4-5-7-21(20)23-14-18/h4-7,12,14,16-17,19H,3,8-11,13,15H2,1-2H3.
What are the key properties of 1-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]-2-quinolin-3-ylethanone?
1-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]-2-quinolin-3-ylethanone has a molecular weight of 387.55 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(butan-2-ylsulfonylmethyl)cyclohexyl]-2-quinolin-3-ylethanone is sourced from PubChem (CID 58145116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).