1-(benzenesulfonyl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)urea

C30H34N6O4S — CID 69453145

IUPAC1-(benzenesulfonyl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)urea
SMILESO=C(Nc1c[nH]c2ncccc12)N(CCCCN1CCN(c2cccc3c2OCC3)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H34N6O4S/c37-30(33-26-22-32-29-25(26)11-7-14-31-29)36(41(38,39)24-9-2-1-3-10-24)16-5-4-15-34-17-19-35(20-18-34)27-12-6-8-23-13-21-40-28(23)27/h1-3,6-12,14,22H,4-5,13,15-21H2,(H,31,32)(H,33,37)
InChIKeyRDRKRGDXDDKYNG-UHFFFAOYSA-N
MW574.71 g/mol
LogP4.32
Rot. Bonds9

About 1-(benzenesulfonyl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)urea

1-(benzenesulfonyl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)urea (PubChem CID 69453145) has the molecular formula C30H34N6O4S and a molecular weight of 574.71 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)urea.

Molecular Properties

Compound Name1-(benzenesulfonyl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)urea
PubChem CID69453145
Molecular FormulaC30H34N6O4S
Molecular Weight574.71 g/mol
Exact Mass574.24
IUPAC Name1-(benzenesulfonyl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)urea
SMILESO=C(Nc1c[nH]c2ncccc12)N(CCCCN1CCN(c2cccc3c2OCC3)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H34N6O4S/c37-30(33-26-22-32-29-25(26)11-7-14-31-29)36(41(38,39)24-9-2-1-3-10-24)16-5-4-15-34-17-19-35(20-18-34)27-12-6-8-23-13-21-40-28(23)27/h1-3,6-12,14,22H,4-5,13,15-21H2,(H,31,32)(H,33,37)
InChIKeyRDRKRGDXDDKYNG-UHFFFAOYSA-N
XLogP4.32
TPSA110.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.71
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)urea?
The IUPAC name of 1-(benzenesulfonyl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)urea (CID 69453145) is 1-(benzenesulfonyl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)urea.
What is the SMILES notation for 1-(benzenesulfonyl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)urea?
The canonical SMILES for 1-(benzenesulfonyl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)urea is O=C(Nc1c[nH]c2ncccc12)N(CCCCN1CCN(c2cccc3c2OCC3)CC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)urea?
The InChIKey is RDRKRGDXDDKYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O4S/c37-30(33-26-22-32-29-25(26)11-7-14-31-29)36(41(38,39)24-9-2-1-3-10-24)16-5-4-15-34-17-19-35(20-18-34)27-12-6-8-23-13-21-40-28(23)27/h1-3,6-12,14,22H,4-5,13,15-21H2,(H,31,32)(H,33,37).
What are the key properties of 1-(benzenesulfonyl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)urea?
1-(benzenesulfonyl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)urea has a molecular weight of 574.71 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)urea is sourced from PubChem (CID 69453145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).