2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide

C29H33Cl2N3O4S — CID 132748173

IUPAC2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33Cl2N3O4S/c1-4-26(29(36)32-21(2)3)33(18-17-22-11-7-5-8-12-22)28(35)20-34(27-19-23(30)15-16-25(27)31)39(37,38)24-13-9-6-10-14-24/h5-16,19,21,26H,4,17-18,20H2,1-3H3,(H,32,36)
InChIKeyQAYCPFQDRMEGNT-UHFFFAOYSA-N
MW590.57 g/mol
LogP5.56
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide

2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide (PubChem CID 132748173) has the molecular formula C29H33Cl2N3O4S and a molecular weight of 590.57 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
PubChem CID132748173
Molecular FormulaC29H33Cl2N3O4S
Molecular Weight590.57 g/mol
Exact Mass589.16
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33Cl2N3O4S/c1-4-26(29(36)32-21(2)3)33(18-17-22-11-7-5-8-12-22)28(35)20-34(27-19-23(30)15-16-25(27)31)39(37,38)24-13-9-6-10-14-24/h5-16,19,21,26H,4,17-18,20H2,1-3H3,(H,32,36)
InChIKeyQAYCPFQDRMEGNT-UHFFFAOYSA-N
XLogP5.56
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.57
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide 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

(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100635981
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100635971
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100607222
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132746593
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide
CID 125104505
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132757034
(2R)-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100514111
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132694083
2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132694068
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132743153
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide
CID 100650368
(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide
CID 125101900

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide (CID 132748173) is 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
The InChIKey is QAYCPFQDRMEGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O4S/c1-4-26(29(36)32-21(2)3)33(18-17-22-11-7-5-8-12-22)28(35)20-34(27-19-23(30)15-16-25(27)31)39(37,38)24-13-9-6-10-14-24/h5-16,19,21,26H,4,17-18,20H2,1-3H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide has a molecular weight of 590.57 g/mol, XLogP of 5.56, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132748173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).