1-[4-(2-butylimidazol-1-yl)piperidin-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one

C25H30ClN3O3S — CID 66853646

IUPAC1-[4-(2-butylimidazol-1-yl)piperidin-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one
SMILESCCCCc1nccn1C1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIInChI=1S/C25H30ClN3O3S/c1-2-3-4-24-27-12-15-29(24)22-9-13-28(14-10-22)25(30)11-16-33(31,32)23-8-6-19-17-21(26)7-5-20(19)18-23/h5-8,12,15,17-18,22H,2-4,9-11,13-14,16H2,1H3
InChIKeyXTASHPSZPBOPOT-UHFFFAOYSA-N
MW488.05 g/mol
LogP5.06
Rot. Bonds8

About 1-[4-(2-butylimidazol-1-yl)piperidin-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one

1-[4-(2-butylimidazol-1-yl)piperidin-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one (PubChem CID 66853646) has the molecular formula C25H30ClN3O3S and a molecular weight of 488.05 g/mol. Its IUPAC name is 1-[4-(2-butylimidazol-1-yl)piperidin-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-butylimidazol-1-yl)piperidin-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one
PubChem CID66853646
Molecular FormulaC25H30ClN3O3S
Molecular Weight488.05 g/mol
Exact Mass487.17
IUPAC Name1-[4-(2-butylimidazol-1-yl)piperidin-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one
SMILESCCCCc1nccn1C1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIInChI=1S/C25H30ClN3O3S/c1-2-3-4-24-27-12-15-29(24)22-9-13-28(14-10-22)25(30)11-16-33(31,32)23-8-6-19-17-21(26)7-5-20(19)18-23/h5-8,12,15,17-18,22H,2-4,9-11,13-14,16H2,1H3
InChIKeyXTASHPSZPBOPOT-UHFFFAOYSA-N
XLogP5.06
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.05
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-1H-imidazo[1,2-c]imidazol-5-one
CID 91258829
3-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-imidazo[1,2-a]pyrimidin-3-ylpiperidin-1-yl)propan-1-one
CID 66852882
7-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
CID 66852881
6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-2-methyl-3,5-dihydroimidazo[1,5-c]imidazol-7-one
CID 66853029
3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl)piperidin-1-yl]propan-1-one
CID 66854508
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
3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 161276041
5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-1-methyl-2-(methylamino)-5,6-dihydrocyclopenta[b]pyrrol-4-one
CID 91346628
4-(4-chlorophenyl)-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]butan-1-one
CID 86905684
3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(methylsulfinylmethyl)imidazo[1,2-a]pyridin-5-yl]piperazin-1-yl]propan-1-one
CID 139991550
prop-2-enyl (NZ)-N-[5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-3-methyl-1,3-thiazol-2-ylidene]carbamate
CID 140536539
methyl 3-(6-chloronaphthalen-2-yl)sulfonylpropanoate
CID 11335965

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-butylimidazol-1-yl)piperidin-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one?
The IUPAC name of 1-[4-(2-butylimidazol-1-yl)piperidin-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one (CID 66853646) is 1-[4-(2-butylimidazol-1-yl)piperidin-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one.
What is the SMILES notation for 1-[4-(2-butylimidazol-1-yl)piperidin-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one?
The canonical SMILES for 1-[4-(2-butylimidazol-1-yl)piperidin-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one is CCCCc1nccn1C1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1.
What is the InChIKey of 1-[4-(2-butylimidazol-1-yl)piperidin-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one?
The InChIKey is XTASHPSZPBOPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O3S/c1-2-3-4-24-27-12-15-29(24)22-9-13-28(14-10-22)25(30)11-16-33(31,32)23-8-6-19-17-21(26)7-5-20(19)18-23/h5-8,12,15,17-18,22H,2-4,9-11,13-14,16H2,1H3.
What are the key properties of 1-[4-(2-butylimidazol-1-yl)piperidin-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one?
1-[4-(2-butylimidazol-1-yl)piperidin-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one has a molecular weight of 488.05 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-butylimidazol-1-yl)piperidin-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one is sourced from PubChem (CID 66853646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).