1-benzyl-3-[1-[3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]imidazolidin-2-one

C28H30ClN3O5S — CID 59824043

IUPAC1-benzyl-3-[1-[3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]imidazolidin-2-one
SMILESO=C(C(O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCN(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C28H30ClN3O5S/c29-23-8-6-22-17-25(9-7-21(22)16-23)38(36,37)19-26(33)27(34)30-12-10-24(11-13-30)32-15-14-31(28(32)35)18-20-4-2-1-3-5-20/h1-9,16-17,24,26,33H,10-15,18-19H2
InChIKeyBHHACGFIQRXNQE-UHFFFAOYSA-N
MW556.08 g/mol
LogP3.56
Rot. Bonds7

About 1-benzyl-3-[1-[3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]imidazolidin-2-one

1-benzyl-3-[1-[3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]imidazolidin-2-one (PubChem CID 59824043) has the molecular formula C28H30ClN3O5S and a molecular weight of 556.08 g/mol. Its IUPAC name is 1-benzyl-3-[1-[3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]imidazolidin-2-one.

Molecular Properties

Compound Name1-benzyl-3-[1-[3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]imidazolidin-2-one
PubChem CID59824043
Molecular FormulaC28H30ClN3O5S
Molecular Weight556.08 g/mol
Exact Mass555.16
IUPAC Name1-benzyl-3-[1-[3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]imidazolidin-2-one
SMILESO=C(C(O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCN(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C28H30ClN3O5S/c29-23-8-6-22-17-25(9-7-21(22)16-23)38(36,37)19-26(33)27(34)30-12-10-24(11-13-30)32-15-14-31(28(32)35)18-20-4-2-1-3-5-20/h1-9,16-17,24,26,33H,10-15,18-19H2
InChIKeyBHHACGFIQRXNQE-UHFFFAOYSA-N
XLogP3.56
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.08
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-[3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]imidazolidin-2-one?
The IUPAC name of 1-benzyl-3-[1-[3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]imidazolidin-2-one (CID 59824043) is 1-benzyl-3-[1-[3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]imidazolidin-2-one.
What is the SMILES notation for 1-benzyl-3-[1-[3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]imidazolidin-2-one?
The canonical SMILES for 1-benzyl-3-[1-[3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]imidazolidin-2-one is O=C(C(O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCN(Cc3ccccc3)C2=O)CC1.
What is the InChIKey of 1-benzyl-3-[1-[3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]imidazolidin-2-one?
The InChIKey is BHHACGFIQRXNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O5S/c29-23-8-6-22-17-25(9-7-21(22)16-23)38(36,37)19-26(33)27(34)30-12-10-24(11-13-30)32-15-14-31(28(32)35)18-20-4-2-1-3-5-20/h1-9,16-17,24,26,33H,10-15,18-19H2.
What are the key properties of 1-benzyl-3-[1-[3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]imidazolidin-2-one?
1-benzyl-3-[1-[3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]imidazolidin-2-one has a molecular weight of 556.08 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-[3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]imidazolidin-2-one is sourced from PubChem (CID 59824043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).