[4-formyl-2-[(2S)-2-(methylamino)propanoyl]-3-[(4-methylphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamate

C21H25N3O6S — CID 20789962

IUPAC[4-formyl-2-[(2S)-2-(methylamino)propanoyl]-3-[(4-methylphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamate
SMILESCN[C@@H](C)C(=O)c1c(OC(=O)N(C)C)ccc(C=O)c1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25N3O6S/c1-13-6-9-16(10-7-13)31(28,29)23-19-15(12-25)8-11-17(30-21(27)24(4)5)18(19)20(26)14(2)22-3/h6-12,14,22-23H,1-5H3/t14-/m0/s1
InChIKeyLVGPNJOHHSPLQW-AWEZNQCLSA-N
MW447.51 g/mol
LogP2.46
Rot. Bonds8

About [4-formyl-2-[(2S)-2-(methylamino)propanoyl]-3-[(4-methylphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamate

[4-formyl-2-[(2S)-2-(methylamino)propanoyl]-3-[(4-methylphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamate (PubChem CID 20789962) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is [4-formyl-2-[(2S)-2-(methylamino)propanoyl]-3-[(4-methylphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-formyl-2-[(2S)-2-(methylamino)propanoyl]-3-[(4-methylphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamate
PubChem CID20789962
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name[4-formyl-2-[(2S)-2-(methylamino)propanoyl]-3-[(4-methylphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamate
SMILESCN[C@@H](C)C(=O)c1c(OC(=O)N(C)C)ccc(C=O)c1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25N3O6S/c1-13-6-9-16(10-7-13)31(28,29)23-19-15(12-25)8-11-17(30-21(27)24(4)5)18(19)20(26)14(2)22-3/h6-12,14,22-23H,1-5H3/t14-/m0/s1
InChIKeyLVGPNJOHHSPLQW-AWEZNQCLSA-N
XLogP2.46
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-difluoro-6-formylphenyl)-4-methylbenzenesulfonamide
CID 169373047
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
2-methoxy-6-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 122220864
methyl 2-(2-formyl-5-methylphenoxy)propanoate
CID 23286419
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
methyl 2,4-dimethoxy-3-[(4-methylphenyl)sulfonylamino]benzoate
CID 139249633
4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide
CID 18606138
2-(2-chlorophenoxy)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanamide
CID 132673275
3-[(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
CID 16771674
[2-[(4-methylphenyl)sulfonylamino]-4-propan-2-yloxycarbonylphenyl]boronic acid
CID 169371721
4-methyl-N'-propan-2-ylbenzenesulfonohydrazide
CID 14470803

Frequently Asked Questions

What is the IUPAC name of [4-formyl-2-[(2S)-2-(methylamino)propanoyl]-3-[(4-methylphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [4-formyl-2-[(2S)-2-(methylamino)propanoyl]-3-[(4-methylphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamate (CID 20789962) is [4-formyl-2-[(2S)-2-(methylamino)propanoyl]-3-[(4-methylphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-formyl-2-[(2S)-2-(methylamino)propanoyl]-3-[(4-methylphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [4-formyl-2-[(2S)-2-(methylamino)propanoyl]-3-[(4-methylphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamate is CN[C@@H](C)C(=O)c1c(OC(=O)N(C)C)ccc(C=O)c1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-formyl-2-[(2S)-2-(methylamino)propanoyl]-3-[(4-methylphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamate?
The InChIKey is LVGPNJOHHSPLQW-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-13-6-9-16(10-7-13)31(28,29)23-19-15(12-25)8-11-17(30-21(27)24(4)5)18(19)20(26)14(2)22-3/h6-12,14,22-23H,1-5H3/t14-/m0/s1.
What are the key properties of [4-formyl-2-[(2S)-2-(methylamino)propanoyl]-3-[(4-methylphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamate?
[4-formyl-2-[(2S)-2-(methylamino)propanoyl]-3-[(4-methylphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamate has a molecular weight of 447.51 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-formyl-2-[(2S)-2-(methylamino)propanoyl]-3-[(4-methylphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 20789962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).