(3S)-1-[4-[[4-[3-(2-aminoethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one

C31H36FNO3S — CID 58292063

IUPAC(3S)-1-[4-[[4-[3-(2-aminoethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
SMILESC[C@@H](CC(=O)C1CCC(CS(=O)(=O)c2ccc(-c3cccc(CCN)c3)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C31H36FNO3S/c1-22(25-9-13-29(32)14-10-25)19-31(34)27-7-5-24(6-8-27)21-37(35,36)30-15-11-26(12-16-30)28-4-2-3-23(20-28)17-18-33/h2-4,9-16,20,22,24,27H,5-8,17-19,21,33H2,1H3/t22-,24?,27?/m0/s1
InChIKeyRQFDULBCMFQUKA-MUKMJDFVSA-N
MW521.70 g/mol
LogP6.34
Rot. Bonds10

About (3S)-1-[4-[[4-[3-(2-aminoethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one

(3S)-1-[4-[[4-[3-(2-aminoethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one (PubChem CID 58292063) has the molecular formula C31H36FNO3S and a molecular weight of 521.70 g/mol. Its IUPAC name is (3S)-1-[4-[[4-[3-(2-aminoethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3S)-1-[4-[[4-[3-(2-aminoethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
PubChem CID58292063
Molecular FormulaC31H36FNO3S
Molecular Weight521.70 g/mol
Exact Mass521.24
IUPAC Name(3S)-1-[4-[[4-[3-(2-aminoethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
SMILESC[C@@H](CC(=O)C1CCC(CS(=O)(=O)c2ccc(-c3cccc(CCN)c3)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C31H36FNO3S/c1-22(25-9-13-29(32)14-10-25)19-31(34)27-7-5-24(6-8-27)21-37(35,36)30-15-11-26(12-16-30)28-4-2-3-23(20-28)17-18-33/h2-4,9-16,20,22,24,27H,5-8,17-19,21,33H2,1H3/t22-,24?,27?/m0/s1
InChIKeyRQFDULBCMFQUKA-MUKMJDFVSA-N
XLogP6.34
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[[4-[3-(2-aminoethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one?
The IUPAC name of (3S)-1-[4-[[4-[3-(2-aminoethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one (CID 58292063) is (3S)-1-[4-[[4-[3-(2-aminoethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for (3S)-1-[4-[[4-[3-(2-aminoethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one?
The canonical SMILES for (3S)-1-[4-[[4-[3-(2-aminoethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one is C[C@@H](CC(=O)C1CCC(CS(=O)(=O)c2ccc(-c3cccc(CCN)c3)cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of (3S)-1-[4-[[4-[3-(2-aminoethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one?
The InChIKey is RQFDULBCMFQUKA-MUKMJDFVSA-N. The full InChI is InChI=1S/C31H36FNO3S/c1-22(25-9-13-29(32)14-10-25)19-31(34)27-7-5-24(6-8-27)21-37(35,36)30-15-11-26(12-16-30)28-4-2-3-23(20-28)17-18-33/h2-4,9-16,20,22,24,27H,5-8,17-19,21,33H2,1H3/t22-,24?,27?/m0/s1.
What are the key properties of (3S)-1-[4-[[4-[3-(2-aminoethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one?
(3S)-1-[4-[[4-[3-(2-aminoethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one has a molecular weight of 521.70 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[[4-[3-(2-aminoethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 58292063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).