3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide

C23H26Cl3N3O4S — CID 508965

IUPAC3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
SMILESCS(=O)(=O)CC[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N[C@@H]1CCN(Cc2cccc(Cl)c2)C1
InChIInChI=1S/C23H26Cl3N3O4S/c1-34(32,33)10-8-21(28-22(30)16-5-6-19(25)20(26)12-16)23(31)27-18-7-9-29(14-18)13-15-3-2-4-17(24)11-15/h2-6,11-12,18,21H,7-10,13-14H2,1H3,(H,27,31)(H,28,30)/t18-,21+/m1/s1
InChIKeyYRPCTTJUXGLNMR-NQIIRXRSSA-N
MW546.90 g/mol
LogP3.57
Rot. Bonds9

About 3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide

3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide (PubChem CID 508965) has the molecular formula C23H26Cl3N3O4S and a molecular weight of 546.90 g/mol. Its IUPAC name is 3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
PubChem CID508965
Molecular FormulaC23H26Cl3N3O4S
Molecular Weight546.90 g/mol
Exact Mass545.07
IUPAC Name3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
SMILESCS(=O)(=O)CC[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N[C@@H]1CCN(Cc2cccc(Cl)c2)C1
InChIInChI=1S/C23H26Cl3N3O4S/c1-34(32,33)10-8-21(28-22(30)16-5-6-19(25)20(26)12-16)23(31)27-18-7-9-29(14-18)13-15-3-2-4-17(24)11-15/h2-6,11-12,18,21H,7-10,13-14H2,1H3,(H,27,31)(H,28,30)/t18-,21+/m1/s1
InChIKeyYRPCTTJUXGLNMR-NQIIRXRSSA-N
XLogP3.57
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.90
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide 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 3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide (CID 508965) is 3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide is CS(=O)(=O)CC[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N[C@@H]1CCN(Cc2cccc(Cl)c2)C1.
What is the InChIKey of 3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The InChIKey is YRPCTTJUXGLNMR-NQIIRXRSSA-N. The full InChI is InChI=1S/C23H26Cl3N3O4S/c1-34(32,33)10-8-21(28-22(30)16-5-6-19(25)20(26)12-16)23(31)27-18-7-9-29(14-18)13-15-3-2-4-17(24)11-15/h2-6,11-12,18,21H,7-10,13-14H2,1H3,(H,27,31)(H,28,30)/t18-,21+/m1/s1.
What are the key properties of 3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide has a molecular weight of 546.90 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 508965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).