4-chloro-N-[(2S)-3-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]benzamide

C23H28ClN3O5S — CID 31336859

IUPAC4-chloro-N-[(2S)-3-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C23H28ClN3O5S/c1-16(2)21(26-22(28)18-5-7-19(24)8-6-18)23(29)25-15-17-3-9-20(10-4-17)33(30,31)27-11-13-32-14-12-27/h3-10,16,21H,11-15H2,1-2H3,(H,25,29)(H,26,28)/t21-/m0/s1
InChIKeyLMWAKDHEWAGOLB-NRFANRHFSA-N
MW494.01 g/mol
LogP2.43
Rot. Bonds8

About 4-chloro-N-[(2S)-3-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]benzamide

4-chloro-N-[(2S)-3-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]benzamide (PubChem CID 31336859) has the molecular formula C23H28ClN3O5S and a molecular weight of 494.01 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-3-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-3-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]benzamide
PubChem CID31336859
Molecular FormulaC23H28ClN3O5S
Molecular Weight494.01 g/mol
Exact Mass493.14
IUPAC Name4-chloro-N-[(2S)-3-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C23H28ClN3O5S/c1-16(2)21(26-22(28)18-5-7-19(24)8-6-18)23(29)25-15-17-3-9-20(10-4-17)33(30,31)27-11-13-32-14-12-27/h3-10,16,21H,11-15H2,1-2H3,(H,25,29)(H,26,28)/t21-/m0/s1
InChIKeyLMWAKDHEWAGOLB-NRFANRHFSA-N
XLogP2.43
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 4690629
N-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 55944392
2-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]butanamide
CID 18148823
N-[(2S)-1-[(2-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 24537089
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4266807
(2R)-2-amino-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide;hydrochloride
CID 119271587
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 18774967
2-methyl-3-(methylamino)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 119690147
4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 55611901
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-N'-propan-2-yloxamide
CID 30126407
(2S)-2-amino-4-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pentanamide;hydrochloride
CID 119690168
N-[(4-methoxyphenyl)methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 2429764

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-3-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2S)-3-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]benzamide (CID 31336859) is 4-chloro-N-[(2S)-3-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-3-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2S)-3-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 4-chloro-N-[(2S)-3-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]benzamide?
The InChIKey is LMWAKDHEWAGOLB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28ClN3O5S/c1-16(2)21(26-22(28)18-5-7-19(24)8-6-18)23(29)25-15-17-3-9-20(10-4-17)33(30,31)27-11-13-32-14-12-27/h3-10,16,21H,11-15H2,1-2H3,(H,25,29)(H,26,28)/t21-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-3-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]benzamide?
4-chloro-N-[(2S)-3-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]benzamide has a molecular weight of 494.01 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-3-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 31336859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).