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

C30H36N6O4S — CID 69457896

IUPAC1-(benzenesulfonyl)-1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)urea
SMILESCCOc1ccccc1N1CCN(CCCCN(C(=O)Nc2c[nH]c3ncccc23)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C30H36N6O4S/c1-2-40-28-15-7-6-14-27(28)35-21-19-34(20-22-35)17-8-9-18-36(41(38,39)24-11-4-3-5-12-24)30(37)33-26-23-32-29-25(26)13-10-16-31-29/h3-7,10-16,23H,2,8-9,17-22H2,1H3,(H,31,32)(H,33,37)
InChIKeyILRCFTDHIPCSMV-UHFFFAOYSA-N
MW576.72 g/mol
LogP4.79
Rot. Bonds11

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

1-(benzenesulfonyl)-1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)urea (PubChem CID 69457896) has the molecular formula C30H36N6O4S and a molecular weight of 576.72 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)urea.

Molecular Properties

Compound Name1-(benzenesulfonyl)-1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)urea
PubChem CID69457896
Molecular FormulaC30H36N6O4S
Molecular Weight576.72 g/mol
Exact Mass576.25
IUPAC Name1-(benzenesulfonyl)-1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)urea
SMILESCCOc1ccccc1N1CCN(CCCCN(C(=O)Nc2c[nH]c3ncccc23)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C30H36N6O4S/c1-2-40-28-15-7-6-14-27(28)35-21-19-34(20-22-35)17-8-9-18-36(41(38,39)24-11-4-3-5-12-24)30(37)33-26-23-32-29-25(26)13-10-16-31-29/h3-7,10-16,23H,2,8-9,17-22H2,1H3,(H,31,32)(H,33,37)
InChIKeyILRCFTDHIPCSMV-UHFFFAOYSA-N
XLogP4.79
TPSA110.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.72
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(benzenesulfonyl)-1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)urea?
The IUPAC name of 1-(benzenesulfonyl)-1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)urea (CID 69457896) is 1-(benzenesulfonyl)-1-[4-[4-(2-ethoxyphenyl)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-ethoxyphenyl)piperazin-1-yl]butyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)urea?
The canonical SMILES for 1-(benzenesulfonyl)-1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)urea is CCOc1ccccc1N1CCN(CCCCN(C(=O)Nc2c[nH]c3ncccc23)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)urea?
The InChIKey is ILRCFTDHIPCSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4S/c1-2-40-28-15-7-6-14-27(28)35-21-19-34(20-22-35)17-8-9-18-36(41(38,39)24-11-4-3-5-12-24)30(37)33-26-23-32-29-25(26)13-10-16-31-29/h3-7,10-16,23H,2,8-9,17-22H2,1H3,(H,31,32)(H,33,37).
What are the key properties of 1-(benzenesulfonyl)-1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)urea?
1-(benzenesulfonyl)-1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)urea has a molecular weight of 576.72 g/mol, XLogP of 4.79, 11 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-ethoxyphenyl)piperazin-1-yl]butyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)urea is sourced from PubChem (CID 69457896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).