3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide

C21H21N5O3S — CID 55646957

IUPAC3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide
SMILESO=C(NCCNc1ncccn1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C21H21N5O3S/c27-20(22-12-13-25-21-23-10-4-11-24-21)17-6-3-7-18(15-17)30(28,29)26-14-9-16-5-1-2-8-19(16)26/h1-8,10-11,15H,9,12-14H2,(H,22,27)(H,23,24,25)
InChIKeyKSRAEGJNLGBGRR-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.07
Rot. Bonds7

About 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide

3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide (PubChem CID 55646957) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide
PubChem CID55646957
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide
SMILESO=C(NCCNc1ncccn1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C21H21N5O3S/c27-20(22-12-13-25-21-23-10-4-11-24-21)17-6-3-7-18(15-17)30(28,29)26-14-9-16-5-1-2-8-19(16)26/h1-8,10-11,15H,9,12-14H2,(H,22,27)(H,23,24,25)
InChIKeyKSRAEGJNLGBGRR-UHFFFAOYSA-N
XLogP2.07
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(2-benzamidoethyl)-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 55549519
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(pyridin-2-ylmethyl)benzamide
CID 55341761
3-(2,3-dihydroindol-1-ylsulfonyl)-N-phenylbenzamide
CID 2704832
N-(2-benzamidoethyl)-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 38202745
3-(2,3-dihydroindol-1-ylsulfonyl)-N-pyridin-3-ylbenzamide
CID 2477308
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-pyridin-2-ylbenzamide
CID 25102342
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methylpiperazin-1-yl)benzamide
CID 9204710
3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 7062520
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(2-phenylpyrimidin-5-yl)benzamide
CID 134009183
pyridin-2-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 40711757
N-[2-(2-bromoanilino)-2-oxoethyl]-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 2458986
3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 16618757

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide?
The IUPAC name of 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide (CID 55646957) is 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide.
What is the SMILES notation for 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide?
The canonical SMILES for 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide is O=C(NCCNc1ncccn1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1.
What is the InChIKey of 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide?
The InChIKey is KSRAEGJNLGBGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c27-20(22-12-13-25-21-23-10-4-11-24-21)17-6-3-7-18(15-17)30(28,29)26-14-9-16-5-1-2-8-19(16)26/h1-8,10-11,15H,9,12-14H2,(H,22,27)(H,23,24,25).
What are the key properties of 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide?
3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide has a molecular weight of 423.50 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide is sourced from PubChem (CID 55646957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).