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

C23H26Cl2FN3O4S — CID 508966

IUPAC3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(4-fluorophenyl)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(Cc2ccc(F)cc2)C1
InChIInChI=1S/C23H26Cl2FN3O4S/c1-34(32,33)11-9-21(28-22(30)16-4-7-19(24)20(25)12-16)23(31)27-18-8-10-29(14-18)13-15-2-5-17(26)6-3-15/h2-7,12,18,21H,8-11,13-14H2,1H3,(H,27,31)(H,28,30)/t18-,21+/m1/s1
InChIKeyQHPSOHVYQZHPSC-NQIIRXRSSA-N
MW530.45 g/mol
LogP3.06
Rot. Bonds9

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

3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide (PubChem CID 508966) has the molecular formula C23H26Cl2FN3O4S and a molecular weight of 530.45 g/mol. Its IUPAC name is 3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
PubChem CID508966
Molecular FormulaC23H26Cl2FN3O4S
Molecular Weight530.45 g/mol
Exact Mass529.10
IUPAC Name3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(4-fluorophenyl)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(Cc2ccc(F)cc2)C1
InChIInChI=1S/C23H26Cl2FN3O4S/c1-34(32,33)11-9-21(28-22(30)16-4-7-19(24)20(25)12-16)23(31)27-18-8-10-29(14-18)13-15-2-5-17(26)6-3-15/h2-7,12,18,21H,8-11,13-14H2,1H3,(H,27,31)(H,28,30)/t18-,21+/m1/s1
InChIKeyQHPSOHVYQZHPSC-NQIIRXRSSA-N
XLogP3.06
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.45
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(((2S)-1-((3R)-3-amino-4-(3-chlorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-3-(methylsulfonyl)benzamide
CID 42608447
N-(((S)-1-((R)-3-amino-4-(3-chlorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-2-(methylsulfonyl)benzamide
CID 45269971
3,4-dichloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 71720525
BnSO2-D-Phe(3,4-diCl)-Pro-NHBn
CID 10793236
N-[4-((S)-1-Amino-2-oxo-2-thiazolidin-3-yl-ethyl)-cyclohexyl]-3,4-dichloro-benzamide
CID 44360910
3,4-Dichloro-N-{[methyl-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-carbamoyl]-methyl}-benzamide
CID 44389984
Benzamide, N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-3-fluoro-
CID 508727
4-chloro-N-[3-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-3-oxopropyl]benzamide
CID 16316732
US9980929, Example 58
CID 122521916
US9980929, Example 59
CID 122521936
3-(2,4-dichlorobenzoyl)-2-(4-fluorophenyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide
CID 4041584
N-[(Z)-1-(4-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide
CID 6510340

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide (CID 508966) is 3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(4-fluorophenyl)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-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(4-fluorophenyl)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(Cc2ccc(F)cc2)C1.
What is the InChIKey of 3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The InChIKey is QHPSOHVYQZHPSC-NQIIRXRSSA-N. The full InChI is InChI=1S/C23H26Cl2FN3O4S/c1-34(32,33)11-9-21(28-22(30)16-4-7-19(24)20(25)12-16)23(31)27-18-8-10-29(14-18)13-15-2-5-17(26)6-3-15/h2-7,12,18,21H,8-11,13-14H2,1H3,(H,27,31)(H,28,30)/t18-,21+/m1/s1.
What are the key properties of 3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
3,4-dichloro-N-[(2S)-1-[[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide has a molecular weight of 530.45 g/mol, XLogP of 3.06, 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-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 508966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).