4-[(4-methoxyphenyl)methylamino]-N-[(2S)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide

C18H23N3O6S — CID 9282068

IUPAC4-[(4-methoxyphenyl)methylamino]-N-[(2S)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
SMILESCOC[C@H](C)NS(=O)(=O)c1ccc(NCc2ccc(OC)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O6S/c1-13(12-26-2)20-28(24,25)16-8-9-17(18(10-16)21(22)23)19-11-14-4-6-15(27-3)7-5-14/h4-10,13,19-20H,11-12H2,1-3H3/t13-/m0/s1
InChIKeyOQLCWIGMSNJUOW-ZDUSSCGKSA-N
MW409.46 g/mol
LogP2.53
Rot. Bonds10

About 4-[(4-methoxyphenyl)methylamino]-N-[(2S)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide

4-[(4-methoxyphenyl)methylamino]-N-[(2S)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide (PubChem CID 9282068) has the molecular formula C18H23N3O6S and a molecular weight of 409.46 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methylamino]-N-[(2S)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methylamino]-N-[(2S)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
PubChem CID9282068
Molecular FormulaC18H23N3O6S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name4-[(4-methoxyphenyl)methylamino]-N-[(2S)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
SMILESCOC[C@H](C)NS(=O)(=O)c1ccc(NCc2ccc(OC)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O6S/c1-13(12-26-2)20-28(24,25)16-8-9-17(18(10-16)21(22)23)19-11-14-4-6-15(27-3)7-5-14/h4-10,13,19-20H,11-12H2,1-3H3/t13-/m0/s1
InChIKeyOQLCWIGMSNJUOW-ZDUSSCGKSA-N
XLogP2.53
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9282070
4-[(2,4-dichlorophenyl)methylamino]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
CID 41100734
4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 9282022
4-[(4-fluorophenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9311289
4-methoxy-N-[(2R)-1-methoxypropan-2-yl]benzenesulfonamide
CID 884361
3-hydrazinyl-N-(1-methoxypropan-2-yl)-4-nitrobenzenesulfonamide
CID 82854516
4-hydrazinyl-N-(4-methoxybutan-2-yl)-3-nitrobenzenesulfonamide
CID 64605293
2-hydroxy-1-[4-[(4-methoxyphenyl)methylamino]-3-nitrophenyl]ethanone
CID 70645631
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-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-piperidin-1-ylbenzenesulfonamide
CID 9186041
4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
CID 9213087

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methylamino]-N-[(2S)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(4-methoxyphenyl)methylamino]-N-[(2S)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide (CID 9282068) is 4-[(4-methoxyphenyl)methylamino]-N-[(2S)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(4-methoxyphenyl)methylamino]-N-[(2S)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(4-methoxyphenyl)methylamino]-N-[(2S)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide is COC[C@H](C)NS(=O)(=O)c1ccc(NCc2ccc(OC)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-methoxyphenyl)methylamino]-N-[(2S)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide?
The InChIKey is OQLCWIGMSNJUOW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3O6S/c1-13(12-26-2)20-28(24,25)16-8-9-17(18(10-16)21(22)23)19-11-14-4-6-15(27-3)7-5-14/h4-10,13,19-20H,11-12H2,1-3H3/t13-/m0/s1.
What are the key properties of 4-[(4-methoxyphenyl)methylamino]-N-[(2S)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide?
4-[(4-methoxyphenyl)methylamino]-N-[(2S)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide has a molecular weight of 409.46 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methylamino]-N-[(2S)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9282068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).