[(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate

C22H28ClN3O5S — CID 41082222

IUPAC[(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)O[C@H](C)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C22H28ClN3O5S/c1-14(2)20(25-32(29,30)19-8-6-7-16(23)13-19)22(28)31-15(3)21(27)24-17-9-11-18(12-10-17)26(4)5/h6-15,20,25H,1-5H3,(H,24,27)/t15-,20+/m1/s1
InChIKeyYCZZEDJGCYCMDH-QRWLVFNGSA-N
MW482.00 g/mol
LogP3.28
Rot. Bonds9

About [(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate

[(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 41082222) has the molecular formula C22H28ClN3O5S and a molecular weight of 482.00 g/mol. Its IUPAC name is [(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name[(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID41082222
Molecular FormulaC22H28ClN3O5S
Molecular Weight482.00 g/mol
Exact Mass481.14
IUPAC Name[(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)O[C@H](C)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C22H28ClN3O5S/c1-14(2)20(25-32(29,30)19-8-6-7-16(23)13-19)22(28)31-15(3)21(27)24-17-9-11-18(12-10-17)26(4)5/h6-15,20,25H,1-5H3,(H,24,27)/t15-,20+/m1/s1
InChIKeyYCZZEDJGCYCMDH-QRWLVFNGSA-N
XLogP3.28
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.00
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (2R)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 41082219
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 8848980
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7573425
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606236
[(1S)-1-cyanoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7573426
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616763
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate
CID 8844641
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 98363959
benzyl (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7573393
(2S)-2-[(3-chlorophenyl)sulfonylamino]-N-(4-methoxyphenyl)propanamide
CID 9042158
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518750
2-[(3-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 43084241

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of [(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate (CID 41082222) is [(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for [(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for [(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate is CC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)O[C@H](C)C(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of [(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is YCZZEDJGCYCMDH-QRWLVFNGSA-N. The full InChI is InChI=1S/C22H28ClN3O5S/c1-14(2)20(25-32(29,30)19-8-6-7-16(23)13-19)22(28)31-15(3)21(27)24-17-9-11-18(12-10-17)26(4)5/h6-15,20,25H,1-5H3,(H,24,27)/t15-,20+/m1/s1.
What are the key properties of [(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate?
[(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 482.00 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 41082222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).