1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoyl]piperidine-3-carboxamide

C23H27N3O6S — CID 45356107

IUPAC1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(C(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C23H27N3O6S/c24-22(27)17-7-4-10-26(15-17)23(28)19(13-16-5-2-1-3-6-16)25-33(29,30)18-8-9-20-21(14-18)32-12-11-31-20/h1-3,5-6,8-9,14,17,19,25H,4,7,10-13,15H2,(H2,24,27)
InChIKeyMGQRWJBBBHOCGB-UHFFFAOYSA-N
MW473.55 g/mol
LogP1.07
Rot. Bonds7

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoyl]piperidine-3-carboxamide

1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoyl]piperidine-3-carboxamide (PubChem CID 45356107) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoyl]piperidine-3-carboxamide
PubChem CID45356107
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(C(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C23H27N3O6S/c24-22(27)17-7-4-10-26(15-17)23(28)19(13-16-5-2-1-3-6-16)25-33(29,30)18-8-9-20-21(14-18)32-12-11-31-20/h1-3,5-6,8-9,14,17,19,25H,4,7,10-13,15H2,(H2,24,27)
InChIKeyMGQRWJBBBHOCGB-UHFFFAOYSA-N
XLogP1.07
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate
CID 3312735
ethyl 1-[2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-3-carboxylate
CID 42701581
N-(4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4806782
1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidine-3-carboxamide
CID 25032202
1-[(2R)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxamide
CID 30143781
4-chloro-N-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide
CID 110347324
1-[(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxamide
CID 30144017
(2S)-N-cycloheptyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pentanediamide
CID 41041869
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 119354758
4-methoxy-3-methyl-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]benzenesulfonamide
CID 30143745
4-methyl-N-[1-[16-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 4263217
N-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 42910126

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoyl]piperidine-3-carboxamide?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoyl]piperidine-3-carboxamide (CID 45356107) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoyl]piperidine-3-carboxamide is NC(=O)C1CCCN(C(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoyl]piperidine-3-carboxamide?
The InChIKey is MGQRWJBBBHOCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S/c24-22(27)17-7-4-10-26(15-17)23(28)19(13-16-5-2-1-3-6-16)25-33(29,30)18-8-9-20-21(14-18)32-12-11-31-20/h1-3,5-6,8-9,14,17,19,25H,4,7,10-13,15H2,(H2,24,27).
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoyl]piperidine-3-carboxamide?
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoyl]piperidine-3-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoyl]piperidine-3-carboxamide is sourced from PubChem (CID 45356107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).