1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(1H-pyrrolo[3,2-b]pyridin-6-yl)piperidine-4-carboxamide

C21H22N4O4S — CID 162523036

IUPAC1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(1H-pyrrolo[3,2-b]pyridin-6-yl)piperidine-4-carboxamide
SMILESO=C(Nc1cnc2cc[nH]c2c1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C21H22N4O4S/c26-21(24-16-12-19-18(23-13-16)3-7-22-19)14-4-8-25(9-5-14)30(27,28)17-1-2-20-15(11-17)6-10-29-20/h1-3,7,11-14,22H,4-6,8-10H2,(H,24,26)
InChIKeySXEAHIFXJWMEMG-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.54
Rot. Bonds4

About 1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(1H-pyrrolo[3,2-b]pyridin-6-yl)piperidine-4-carboxamide

1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(1H-pyrrolo[3,2-b]pyridin-6-yl)piperidine-4-carboxamide (PubChem CID 162523036) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(1H-pyrrolo[3,2-b]pyridin-6-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(1H-pyrrolo[3,2-b]pyridin-6-yl)piperidine-4-carboxamide
PubChem CID162523036
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(1H-pyrrolo[3,2-b]pyridin-6-yl)piperidine-4-carboxamide
SMILESO=C(Nc1cnc2cc[nH]c2c1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C21H22N4O4S/c26-21(24-16-12-19-18(23-13-16)3-7-22-19)14-4-8-25(9-5-14)30(27,28)17-1-2-20-15(11-17)6-10-29-20/h1-3,7,11-14,22H,4-6,8-10H2,(H,24,26)
InChIKeySXEAHIFXJWMEMG-UHFFFAOYSA-N
XLogP2.54
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(1,3-benzothiazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carboxamide
CID 162522975
[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51294863
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-amine
CID 43556396
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide
CID 4824119
1-(benzenesulfonyl)-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46680321
N-(4-fluorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
CID 30844732
(3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-3-ol
CID 66291738
1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane
CID 55511916
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(3-methylphenyl)piperidin-4-amine
CID 167859717
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3,4-diol
CID 106672599
1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-4-carboxamide
CID 42125952
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-pyridin-3-ylpiperidine-4-carboxamide
CID 30859604

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(1H-pyrrolo[3,2-b]pyridin-6-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(1H-pyrrolo[3,2-b]pyridin-6-yl)piperidine-4-carboxamide (CID 162523036) is 1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(1H-pyrrolo[3,2-b]pyridin-6-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(1H-pyrrolo[3,2-b]pyridin-6-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(1H-pyrrolo[3,2-b]pyridin-6-yl)piperidine-4-carboxamide is O=C(Nc1cnc2cc[nH]c2c1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(1H-pyrrolo[3,2-b]pyridin-6-yl)piperidine-4-carboxamide?
The InChIKey is SXEAHIFXJWMEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c26-21(24-16-12-19-18(23-13-16)3-7-22-19)14-4-8-25(9-5-14)30(27,28)17-1-2-20-15(11-17)6-10-29-20/h1-3,7,11-14,22H,4-6,8-10H2,(H,24,26).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(1H-pyrrolo[3,2-b]pyridin-6-yl)piperidine-4-carboxamide?
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(1H-pyrrolo[3,2-b]pyridin-6-yl)piperidine-4-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(1H-pyrrolo[3,2-b]pyridin-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 162523036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).