(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,3-diazinan-1-yl)piperidin-1-yl]-2-hydroxypropan-1-one

C22H28ClN3O4S — CID 141131326

IUPAC(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,3-diazinan-1-yl)piperidin-1-yl]-2-hydroxypropan-1-one
SMILESO=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2)CC1
InChIInChI=1S/C22H28ClN3O4S/c23-18-4-2-17-13-20(5-3-16(17)12-18)31(29,30)14-21(27)22(28)25-10-6-19(7-11-25)26-9-1-8-24-15-26/h2-5,12-13,19,21,24,27H,1,6-11,14-15H2/t21-/m1/s1
InChIKeyDOPQOVBDEXCFRH-OAQYLSRUSA-N
MW466.00 g/mol
LogP1.87
Rot. Bonds5

About (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,3-diazinan-1-yl)piperidin-1-yl]-2-hydroxypropan-1-one

(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,3-diazinan-1-yl)piperidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 141131326) has the molecular formula C22H28ClN3O4S and a molecular weight of 466.00 g/mol. Its IUPAC name is (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,3-diazinan-1-yl)piperidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,3-diazinan-1-yl)piperidin-1-yl]-2-hydroxypropan-1-one
PubChem CID141131326
Molecular FormulaC22H28ClN3O4S
Molecular Weight466.00 g/mol
Exact Mass465.15
IUPAC Name(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,3-diazinan-1-yl)piperidin-1-yl]-2-hydroxypropan-1-one
SMILESO=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2)CC1
InChIInChI=1S/C22H28ClN3O4S/c23-18-4-2-17-13-20(5-3-16(17)12-18)31(29,30)14-21(27)22(28)25-10-6-19(7-11-25)26-9-1-8-24-15-26/h2-5,12-13,19,21,24,27H,1,6-11,14-15H2/t21-/m1/s1
InChIKeyDOPQOVBDEXCFRH-OAQYLSRUSA-N
XLogP1.87
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.00
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]imidazolidin-2-one
CID 75227806
3-[4-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperazin-1-yl]-1,3-oxazolidin-2-one
CID 59347367
[6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-5-oxo-7H-imidazo[1,5-c]imidazol-3-yl]methyl 3-[butanoyl(methyl)amino]propanoate
CID 66853358
6-chloro-N-[2-oxo-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
CID 20581417
N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 66853350
[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-ethylcarbamic acid
CID 66853000
[2-[(6-chloronaphthalen-2-yl)sulfonylmethyl]-3-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-oxopropyl]carbamic acid
CID 69444780
6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-1H-imidazo[1,2-c]imidazol-5-one
CID 91258829
phenyl N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 123894347
3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 66854005
6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-2-methyl-3,5-dihydroimidazo[1,5-c]imidazol-7-one
CID 66853029
2-(3-chloro-4-fluorophenyl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone
CID 56911600

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,3-diazinan-1-yl)piperidin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,3-diazinan-1-yl)piperidin-1-yl]-2-hydroxypropan-1-one (CID 141131326) is (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,3-diazinan-1-yl)piperidin-1-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,3-diazinan-1-yl)piperidin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,3-diazinan-1-yl)piperidin-1-yl]-2-hydroxypropan-1-one is O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2)CC1.
What is the InChIKey of (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,3-diazinan-1-yl)piperidin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is DOPQOVBDEXCFRH-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H28ClN3O4S/c23-18-4-2-17-13-20(5-3-16(17)12-18)31(29,30)14-21(27)22(28)25-10-6-19(7-11-25)26-9-1-8-24-15-26/h2-5,12-13,19,21,24,27H,1,6-11,14-15H2/t21-/m1/s1.
What are the key properties of (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,3-diazinan-1-yl)piperidin-1-yl]-2-hydroxypropan-1-one?
(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,3-diazinan-1-yl)piperidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 466.00 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,3-diazinan-1-yl)piperidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 141131326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).