N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enyl]amino]benzamide

About N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enyl]amino]benzamide

N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enyl]amino]benzamide (PubChem CID 118025576) has the molecular formula C36H40ClN7O3S and a molecular weight of 686.28 g/mol. Its IUPAC name is N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enyl]amino]benzamide.

Molecular Properties

Compound Name	N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enyl]amino]benzamide
PubChem CID	118025576
Molecular Formula	C36H40ClN7O3S
Molecular Weight	686.28 g/mol
Exact Mass	685.26
IUPAC Name	N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enyl]amino]benzamide
SMILES	CN(C)C/C=C/CNc1ccc(C(=O)NCC(C)(C)CNc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)cc1
InChI	InChI=1S/C36H40ClN7O3S/c1-36(2,24-40-34(45)26-16-18-27(19-17-26)38-20-10-11-21-43(3)4)25-41-35-39-22-31(37)33(42-35)30-23-44(32-15-9-8-14-29(30)32)48(46,47)28-12-6-5-7-13-28/h5-19,22-23,38H,20-21,24-25H2,1-4H3,(H,40,45)(H,39,41,42)/b11-10+
InChIKey	BYGBPJRGJVPELQ-ZHACJKMWSA-N
XLogP	6.39
TPSA	121.25 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	14
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.28
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enyl]amino]benzamide?

The IUPAC name of N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enyl]amino]benzamide (CID 118025576) is N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enyl]amino]benzamide.

What is the SMILES notation for N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enyl]amino]benzamide?

The canonical SMILES for N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enyl]amino]benzamide is CN(C)C/C=C/CNc1ccc(C(=O)NCC(C)(C)CNc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)cc1.

What is the InChIKey of N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enyl]amino]benzamide?

The InChIKey is BYGBPJRGJVPELQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C36H40ClN7O3S/c1-36(2,24-40-34(45)26-16-18-27(19-17-26)38-20-10-11-21-43(3)4)25-41-35-39-22-31(37)33(42-35)30-23-44(32-15-9-8-14-29(30)32)48(46,47)28-12-6-5-7-13-28/h5-19,22-23,38H,20-21,24-25H2,1-4H3,(H,40,45)(H,39,41,42)/b11-10+.

What are the key properties of N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enyl]amino]benzamide?

N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enyl]amino]benzamide has a molecular weight of 686.28 g/mol, XLogP of 6.39, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[[(E)-4-(dimethylamino)but-2-enyl]amino]benzamide is sourced from PubChem (CID 118025576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).