4-[(2,4-dichlorophenyl)methylamino]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide

C17H19Cl2N3O5S — CID 41100734

IUPAC4-[(2,4-dichlorophenyl)methylamino]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
SMILESCOC[C@@H](C)NS(=O)(=O)c1ccc(NCc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19Cl2N3O5S/c1-11(10-27-2)21-28(25,26)14-5-6-16(17(8-14)22(23)24)20-9-12-3-4-13(18)7-15(12)19/h3-8,11,20-21H,9-10H2,1-2H3/t11-/m1/s1
InChIKeyBFMTYRDQNWAKNQ-LLVKDONJSA-N
MW448.33 g/mol
LogP3.83
Rot. Bonds9

About 4-[(2,4-dichlorophenyl)methylamino]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide

4-[(2,4-dichlorophenyl)methylamino]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide (PubChem CID 41100734) has the molecular formula C17H19Cl2N3O5S and a molecular weight of 448.33 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)methylamino]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)methylamino]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
PubChem CID41100734
Molecular FormulaC17H19Cl2N3O5S
Molecular Weight448.33 g/mol
Exact Mass447.04
IUPAC Name4-[(2,4-dichlorophenyl)methylamino]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
SMILESCOC[C@@H](C)NS(=O)(=O)c1ccc(NCc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19Cl2N3O5S/c1-11(10-27-2)21-28(25,26)14-5-6-16(17(8-14)22(23)24)20-9-12-3-4-13(18)7-15(12)19/h3-8,11,20-21H,9-10H2,1-2H3/t11-/m1/s1
InChIKeyBFMTYRDQNWAKNQ-LLVKDONJSA-N
XLogP3.83
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.33
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-methoxyphenyl)methylamino]-N-[(2S)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
CID 9282068
4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline
CID 43218114
4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
CID 9213087
3-chloro-N-[(2R)-1-methoxypropan-2-yl]-4-methyl-5-nitrobenzenesulfonamide
CID 8777981
3-chloro-4-fluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 5184702
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
CID 26451919
3-hydrazinyl-N-(1-methoxypropan-2-yl)-4-nitrobenzenesulfonamide
CID 82854516
4-hydrazinyl-N-(4-methoxybutan-2-yl)-3-nitrobenzenesulfonamide
CID 64605293
2,5-dichloro-N-[(2S)-1-methoxypropan-2-yl]benzenesulfonamide
CID 670298
N-[(2S)-1-methoxypropan-2-yl]-3-nitro-4-phenylsulfanylbenzenesulfonamide
CID 9279167
N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-(4-pyrrolidin-1-ylanilino)benzenesulfonamide
CID 26452884
N-butan-2-yl-4-chloro-2-nitrobenzenesulfonamide
CID 42949762

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)methylamino]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(2,4-dichlorophenyl)methylamino]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide (CID 41100734) is 4-[(2,4-dichlorophenyl)methylamino]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)methylamino]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(2,4-dichlorophenyl)methylamino]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide is COC[C@@H](C)NS(=O)(=O)c1ccc(NCc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2,4-dichlorophenyl)methylamino]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide?
The InChIKey is BFMTYRDQNWAKNQ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H19Cl2N3O5S/c1-11(10-27-2)21-28(25,26)14-5-6-16(17(8-14)22(23)24)20-9-12-3-4-13(18)7-15(12)19/h3-8,11,20-21H,9-10H2,1-2H3/t11-/m1/s1.
What are the key properties of 4-[(2,4-dichlorophenyl)methylamino]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide?
4-[(2,4-dichlorophenyl)methylamino]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide has a molecular weight of 448.33 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)methylamino]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 41100734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).