3,4-dichloro-N-[(2S)-4-(3-methoxyoxiran-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide

C19H25Cl2N3O6S — CID 138566963

IUPAC3,4-dichloro-N-[(2S)-4-(3-methoxyoxiran-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
SMILESCOC1OC1CC[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C19H25Cl2N3O6S/c1-29-19-16(30-19)6-5-15(22-17(25)12-3-4-13(20)14(21)11-12)18(26)23-7-9-24(10-8-23)31(2,27)28/h3-4,11,15-16,19H,5-10H2,1-2H3,(H,22,25)/t15-,16?,19?/m0/s1
InChIKeyMGXCDCBWKWMYGP-LYGPFTKASA-N
MW494.40 g/mol
LogP1.35
Rot. Bonds8

About 3,4-dichloro-N-[(2S)-4-(3-methoxyoxiran-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide

3,4-dichloro-N-[(2S)-4-(3-methoxyoxiran-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide (PubChem CID 138566963) has the molecular formula C19H25Cl2N3O6S and a molecular weight of 494.40 g/mol. Its IUPAC name is 3,4-dichloro-N-[(2S)-4-(3-methoxyoxiran-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(2S)-4-(3-methoxyoxiran-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
PubChem CID138566963
Molecular FormulaC19H25Cl2N3O6S
Molecular Weight494.40 g/mol
Exact Mass493.08
IUPAC Name3,4-dichloro-N-[(2S)-4-(3-methoxyoxiran-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
SMILESCOC1OC1CC[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C19H25Cl2N3O6S/c1-29-19-16(30-19)6-5-15(22-17(25)12-3-4-13(20)14(21)11-12)18(26)23-7-9-24(10-8-23)31(2,27)28/h3-4,11,15-16,19H,5-10H2,1-2H3,(H,22,25)/t15-,16?,19?/m0/s1
InChIKeyMGXCDCBWKWMYGP-LYGPFTKASA-N
XLogP1.35
TPSA108.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.40
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide
CID 159527879
3,4-dichloro-N-[(2S)-4-(methylamino)-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide
CID 145139162
4-fluoro-N-[5-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 123723921
N-[(2S)-4-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide
CID 129124962
N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(4-methoxyphenyl)benzamide
CID 161167727
4-fluoro-N-[(2S)-7-[(2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide
CID 159046194
N-[(2S)-6-[[(2S)-2-(4-methoxyphenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxohexan-2-yl]-4-phenylbenzamide
CID 129125107
3,4-dichloro-N-[(2R)-1-[(3S)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 98424390
N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide
CID 122460419
3-chloro-N-[(2R)-3-methylbutan-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
CID 72930889
tert-butyl N-[(2R)-3-(3,4-dichlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 23587430
4-tert-butyl-N-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
CID 55437877

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(2S)-4-(3-methoxyoxiran-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-[(2S)-4-(3-methoxyoxiran-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide (CID 138566963) is 3,4-dichloro-N-[(2S)-4-(3-methoxyoxiran-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(2S)-4-(3-methoxyoxiran-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(2S)-4-(3-methoxyoxiran-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide is COC1OC1CC[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3,4-dichloro-N-[(2S)-4-(3-methoxyoxiran-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide?
The InChIKey is MGXCDCBWKWMYGP-LYGPFTKASA-N. The full InChI is InChI=1S/C19H25Cl2N3O6S/c1-29-19-16(30-19)6-5-15(22-17(25)12-3-4-13(20)14(21)11-12)18(26)23-7-9-24(10-8-23)31(2,27)28/h3-4,11,15-16,19H,5-10H2,1-2H3,(H,22,25)/t15-,16?,19?/m0/s1.
What are the key properties of 3,4-dichloro-N-[(2S)-4-(3-methoxyoxiran-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide?
3,4-dichloro-N-[(2S)-4-(3-methoxyoxiran-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide has a molecular weight of 494.40 g/mol, XLogP of 1.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(2S)-4-(3-methoxyoxiran-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 138566963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).