N-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide

C24H35N3O6S — CID 16595458

IUPACN-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
SMILESCC(C)C(NC(=O)C1CCCCC1)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C24H35N3O6S/c1-17(2)22(25-23(28)18-6-4-3-5-7-18)24(29)26-10-12-27(13-11-26)34(30,31)19-8-9-20-21(16-19)33-15-14-32-20/h8-9,16-18,22H,3-7,10-15H2,1-2H3,(H,25,28)
InChIKeyYIPPJTJQJUJFOS-UHFFFAOYSA-N
MW493.63 g/mol
LogP2.01
Rot. Bonds6

About N-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide

N-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide (PubChem CID 16595458) has the molecular formula C24H35N3O6S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
PubChem CID16595458
Molecular FormulaC24H35N3O6S
Molecular Weight493.63 g/mol
Exact Mass493.22
IUPAC NameN-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
SMILESCC(C)C(NC(=O)C1CCCCC1)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C24H35N3O6S/c1-17(2)22(25-23(28)18-6-4-3-5-7-18)24(29)26-10-12-27(13-11-26)34(30,31)19-8-9-20-21(16-19)33-15-14-32-20/h8-9,16-18,22H,3-7,10-15H2,1-2H3,(H,25,28)
InChIKeyYIPPJTJQJUJFOS-UHFFFAOYSA-N
XLogP2.01
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 24594846
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 51274173
N-[1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 42956085
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 55806478
N-[(2R)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 41356873
N-[(2S)-1-aminopropan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide;hydrochloride
CID 120509042
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119762418
N-[(2S)-1-aminopropan-2-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide;hydrochloride
CID 120505714
[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-cyclohexylmethanone
CID 110347021
(2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357149
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 26500531
(2S)-N-cyclopentyl-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]propanamide
CID 8512575

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide (CID 16595458) is N-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide is CC(C)C(NC(=O)C1CCCCC1)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
The InChIKey is YIPPJTJQJUJFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O6S/c1-17(2)22(25-23(28)18-6-4-3-5-7-18)24(29)26-10-12-27(13-11-26)34(30,31)19-8-9-20-21(16-19)33-15-14-32-20/h8-9,16-18,22H,3-7,10-15H2,1-2H3,(H,25,28).
What are the key properties of N-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
N-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide has a molecular weight of 493.63 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 16595458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).