4-(5-azaspiro[2.4]heptan-5-yl)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzenesulfonamide

C20H22N4O3S — CID 153396320

IUPAC4-(5-azaspiro[2.4]heptan-5-yl)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzenesulfonamide
SMILES[2H]C([2H])([2H])n1cc(-c2cc(S(N)(=O)=O)ccc2N2CCC3(CC3)C2)c2cc[nH]c2c1=O
InChIInChI=1S/C20H22N4O3S/c1-23-11-16(14-4-8-22-18(14)19(23)25)15-10-13(28(21,26)27)2-3-17(15)24-9-7-20(12-24)5-6-20/h2-4,8,10-11,22H,5-7,9,12H2,1H3,(H2,21,26,27)/i1D3
InChIKeyFVDBVKITUBDCAU-FIBGUPNXSA-N
MW401.51 g/mol
LogP2.17
Rot. Bonds4

About 4-(5-azaspiro[2.4]heptan-5-yl)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzenesulfonamide

4-(5-azaspiro[2.4]heptan-5-yl)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzenesulfonamide (PubChem CID 153396320) has the molecular formula C20H22N4O3S and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-(5-azaspiro[2.4]heptan-5-yl)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-(5-azaspiro[2.4]heptan-5-yl)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzenesulfonamide
PubChem CID153396320
Molecular FormulaC20H22N4O3S
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC Name4-(5-azaspiro[2.4]heptan-5-yl)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzenesulfonamide
SMILES[2H]C([2H])([2H])n1cc(-c2cc(S(N)(=O)=O)ccc2N2CCC3(CC3)C2)c2cc[nH]c2c1=O
InChIInChI=1S/C20H22N4O3S/c1-23-11-16(14-4-8-22-18(14)19(23)25)15-10-13(28(21,26)27)2-3-17(15)24-9-7-20(12-24)5-6-20/h2-4,8,10-11,22H,5-7,9,12H2,1H3,(H2,21,26,27)/i1D3
InChIKeyFVDBVKITUBDCAU-FIBGUPNXSA-N
XLogP2.17
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3Z)-N-methyl-2-oxo-3-({4-oxo-2H,4H,5H,6H,7H-pyrrolo[3,4-c]pyridin-1-yl}methylidene)-2,3-dihydro-1H-indole-5-sulfonamide
CID 5331096
(3Z)-N,N-dimethyl-2-oxo-3-({4-oxo-2H,4H,5H,6H,7H-pyrrolo[3,4-c]pyridin-1-yl}methylidene)-2,3-dihydro-1H-indole-5-sulfonamide
CID 5331097
(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indole-5-sulfonamide
CID 23647616
4-{2-[(Cyclopropylmethyl)amino]-5-(Ethylsulfonyl)phenyl}-6-Methyl-1,6-Dihydro-7h-Pyrrolo[2,3-C]pyridin-7-One
CID 89656215
(3Z)-2-oxo-3-[1-(1H-pyrrol-2-yl)propylidene]-2,3-dihydro-1H-indole-5-sulfonamide
CID 11461275
(3Z)-2-oxo-3-[1-(1H-pyrrol-2-yl)ethylidene]-2,3-dihydro-1H-indole-5-sulfonamide
CID 21051556
(3Z)-2-oxo-3-[phenyl(1H-pyrrol-2-yl)methylidene]-2,3-dihydro-1H-indole-5-sulfonamide
CID 23647623
10-(Benzenesulfonyl)-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
CID 11099885
3-[1-[3-(3-Dimethylamino-propyl)-4,5,6,7-tetrahydro-1H-indol-2-yl]-meth-(Z)-ylidene]-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid methylamide
CID 10275163
8-(Cyclopropylmethyl)-15-methyl-4-methylsulfonyl-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-13-one
CID 78320816
4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 89656146
4-[2-(cyclopropylmethylamino)-5-(methylsulfonylmethyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 89656147

Frequently Asked Questions

What is the IUPAC name of 4-(5-azaspiro[2.4]heptan-5-yl)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzenesulfonamide?
The IUPAC name of 4-(5-azaspiro[2.4]heptan-5-yl)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzenesulfonamide (CID 153396320) is 4-(5-azaspiro[2.4]heptan-5-yl)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-(5-azaspiro[2.4]heptan-5-yl)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-(5-azaspiro[2.4]heptan-5-yl)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzenesulfonamide is [2H]C([2H])([2H])n1cc(-c2cc(S(N)(=O)=O)ccc2N2CCC3(CC3)C2)c2cc[nH]c2c1=O.
What is the InChIKey of 4-(5-azaspiro[2.4]heptan-5-yl)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzenesulfonamide?
The InChIKey is FVDBVKITUBDCAU-FIBGUPNXSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-23-11-16(14-4-8-22-18(14)19(23)25)15-10-13(28(21,26)27)2-3-17(15)24-9-7-20(12-24)5-6-20/h2-4,8,10-11,22H,5-7,9,12H2,1H3,(H2,21,26,27)/i1D3.
What are the key properties of 4-(5-azaspiro[2.4]heptan-5-yl)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzenesulfonamide?
4-(5-azaspiro[2.4]heptan-5-yl)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzenesulfonamide has a molecular weight of 401.51 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-azaspiro[2.4]heptan-5-yl)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]benzenesulfonamide is sourced from PubChem (CID 153396320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).