2-[3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]acetamide

C24H29ClN4O6S — CID 59347391

IUPAC2-[3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]acetamide
SMILESNC(=O)CN1CCCN(C2CCN(C(=O)[C@H](O)CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)C1=O
InChIInChI=1S/C24H29ClN4O6S/c25-18-4-2-17-13-20(5-3-16(17)12-18)36(34,35)15-21(30)23(32)27-10-6-19(7-11-27)29-9-1-8-28(24(29)33)14-22(26)31/h2-5,12-13,19,21,30H,1,6-11,14-15H2,(H2,26,31)/t21-/m1/s1
InChIKeyBSAHRWKKABIEMF-OAQYLSRUSA-N
MW537.04 g/mol
LogP1.23
Rot. Bonds7

About 2-[3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]acetamide

2-[3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]acetamide (PubChem CID 59347391) has the molecular formula C24H29ClN4O6S and a molecular weight of 537.04 g/mol. Its IUPAC name is 2-[3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]acetamide
PubChem CID59347391
Molecular FormulaC24H29ClN4O6S
Molecular Weight537.04 g/mol
Exact Mass536.15
IUPAC Name2-[3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]acetamide
SMILESNC(=O)CN1CCCN(C2CCN(C(=O)[C@H](O)CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)C1=O
InChIInChI=1S/C24H29ClN4O6S/c25-18-4-2-17-13-20(5-3-16(17)12-18)36(34,35)15-21(30)23(32)27-10-6-19(7-11-27)29-9-1-8-28(24(29)33)14-22(26)31/h2-5,12-13,19,21,30H,1,6-11,14-15H2,(H2,26,31)/t21-/m1/s1
InChIKeyBSAHRWKKABIEMF-OAQYLSRUSA-N
XLogP1.23
TPSA141.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.04
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]acetamide?
The IUPAC name of 2-[3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]acetamide (CID 59347391) is 2-[3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]acetamide.
What is the SMILES notation for 2-[3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]acetamide?
The canonical SMILES for 2-[3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]acetamide is NC(=O)CN1CCCN(C2CCN(C(=O)[C@H](O)CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)C1=O.
What is the InChIKey of 2-[3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]acetamide?
The InChIKey is BSAHRWKKABIEMF-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H29ClN4O6S/c25-18-4-2-17-13-20(5-3-16(17)12-18)36(34,35)15-21(30)23(32)27-10-6-19(7-11-27)29-9-1-8-28(24(29)33)14-22(26)31/h2-5,12-13,19,21,30H,1,6-11,14-15H2,(H2,26,31)/t21-/m1/s1.
What are the key properties of 2-[3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]acetamide?
2-[3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]acetamide has a molecular weight of 537.04 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]acetamide is sourced from PubChem (CID 59347391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).