(3S)-3-(3-chloro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one

C23H30ClN5O3S — CID 54670525

IUPAC(3S)-3-(3-chloro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one
SMILESCCc1cnc(N2CCC(N3CCC[C@H](Nc4ccc(S(C)(=O)=O)c(Cl)c4)C3=O)CC2)nc1
InChIInChI=1S/C23H30ClN5O3S/c1-3-16-14-25-23(26-15-16)28-11-8-18(9-12-28)29-10-4-5-20(22(29)30)27-17-6-7-21(19(24)13-17)33(2,31)32/h6-7,13-15,18,20,27H,3-5,8-12H2,1-2H3/t20-/m0/s1
InChIKeySGMRDOKVNCBCNB-FQEVSTJZSA-N
MW492.05 g/mol
LogP3.17
Rot. Bonds6

About (3S)-3-(3-chloro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one

(3S)-3-(3-chloro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one (PubChem CID 54670525) has the molecular formula C23H30ClN5O3S and a molecular weight of 492.05 g/mol. Its IUPAC name is (3S)-3-(3-chloro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-(3-chloro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one
PubChem CID54670525
Molecular FormulaC23H30ClN5O3S
Molecular Weight492.05 g/mol
Exact Mass491.18
IUPAC Name(3S)-3-(3-chloro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one
SMILESCCc1cnc(N2CCC(N3CCC[C@H](Nc4ccc(S(C)(=O)=O)c(Cl)c4)C3=O)CC2)nc1
InChIInChI=1S/C23H30ClN5O3S/c1-3-16-14-25-23(26-15-16)28-11-8-18(9-12-28)29-10-4-5-20(22(29)30)27-17-6-7-21(19(24)13-17)33(2,31)32/h6-7,13-15,18,20,27H,3-5,8-12H2,1-2H3/t20-/m0/s1
InChIKeySGMRDOKVNCBCNB-FQEVSTJZSA-N
XLogP3.17
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.05
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-chloro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one?
The IUPAC name of (3S)-3-(3-chloro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one (CID 54670525) is (3S)-3-(3-chloro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one.
What is the SMILES notation for (3S)-3-(3-chloro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one?
The canonical SMILES for (3S)-3-(3-chloro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one is CCc1cnc(N2CCC(N3CCC[C@H](Nc4ccc(S(C)(=O)=O)c(Cl)c4)C3=O)CC2)nc1.
What is the InChIKey of (3S)-3-(3-chloro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one?
The InChIKey is SGMRDOKVNCBCNB-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30ClN5O3S/c1-3-16-14-25-23(26-15-16)28-11-8-18(9-12-28)29-10-4-5-20(22(29)30)27-17-6-7-21(19(24)13-17)33(2,31)32/h6-7,13-15,18,20,27H,3-5,8-12H2,1-2H3/t20-/m0/s1.
What are the key properties of (3S)-3-(3-chloro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one?
(3S)-3-(3-chloro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one has a molecular weight of 492.05 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-chloro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one is sourced from PubChem (CID 54670525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).