2-chloro-N-[(1R)-3-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide

C25H25ClN2O4S — CID 41134747

IUPAC2-chloro-N-[(1R)-3-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide
SMILESC[C@@H](NC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H25ClN2O4S/c1-17(18-12-14-20(15-13-18)33(2,31)32)27-24(29)16-23(19-8-4-3-5-9-19)28-25(30)21-10-6-7-11-22(21)26/h3-15,17,23H,16H2,1-2H3,(H,27,29)(H,28,30)/t17-,23-/m1/s1
InChIKeyPFTJWMHMECUPGN-UZUQRXQVSA-N
MW485.01 g/mol
LogP4.48
Rot. Bonds8

About 2-chloro-N-[(1R)-3-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide

2-chloro-N-[(1R)-3-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 41134747) has the molecular formula C25H25ClN2O4S and a molecular weight of 485.01 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-3-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1R)-3-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide
PubChem CID41134747
Molecular FormulaC25H25ClN2O4S
Molecular Weight485.01 g/mol
Exact Mass484.12
IUPAC Name2-chloro-N-[(1R)-3-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide
SMILESC[C@@H](NC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H25ClN2O4S/c1-17(18-12-14-20(15-13-18)33(2,31)32)27-24(29)16-23(19-8-4-3-5-9-19)28-25(30)21-10-6-7-11-22(21)26/h3-15,17,23H,16H2,1-2H3,(H,27,29)(H,28,30)/t17-,23-/m1/s1
InChIKeyPFTJWMHMECUPGN-UZUQRXQVSA-N
XLogP4.48
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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2-chloro-N-[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]benzamide
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2-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]benzamide
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2-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-3-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide?
The IUPAC name of 2-chloro-N-[(1R)-3-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide (CID 41134747) is 2-chloro-N-[(1R)-3-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1R)-3-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1R)-3-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide is C[C@@H](NC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-chloro-N-[(1R)-3-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide?
The InChIKey is PFTJWMHMECUPGN-UZUQRXQVSA-N. The full InChI is InChI=1S/C25H25ClN2O4S/c1-17(18-12-14-20(15-13-18)33(2,31)32)27-24(29)16-23(19-8-4-3-5-9-19)28-25(30)21-10-6-7-11-22(21)26/h3-15,17,23H,16H2,1-2H3,(H,27,29)(H,28,30)/t17-,23-/m1/s1.
What are the key properties of 2-chloro-N-[(1R)-3-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide?
2-chloro-N-[(1R)-3-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 485.01 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R)-3-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 41134747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).