3-[(1R)-1-[methyl-[(2-nitrophenyl)methyl]amino]ethyl]benzenesulfonamide

C16H19N3O4S — CID 94752505

IUPAC3-[(1R)-1-[methyl-[(2-nitrophenyl)methyl]amino]ethyl]benzenesulfonamide
SMILESC[C@H](c1cccc(S(N)(=O)=O)c1)N(C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O4S/c1-12(13-7-5-8-15(10-13)24(17,22)23)18(2)11-14-6-3-4-9-16(14)19(20)21/h3-10,12H,11H2,1-2H3,(H2,17,22,23)/t12-/m1/s1
InChIKeyIUMKEPFRCWIPGG-GFCCVEGCSA-N
MW349.41 g/mol
LogP2.44
Rot. Bonds6

About 3-[(1R)-1-[methyl-[(2-nitrophenyl)methyl]amino]ethyl]benzenesulfonamide

3-[(1R)-1-[methyl-[(2-nitrophenyl)methyl]amino]ethyl]benzenesulfonamide (PubChem CID 94752505) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-[(1R)-1-[methyl-[(2-nitrophenyl)methyl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[(1R)-1-[methyl-[(2-nitrophenyl)methyl]amino]ethyl]benzenesulfonamide
PubChem CID94752505
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name3-[(1R)-1-[methyl-[(2-nitrophenyl)methyl]amino]ethyl]benzenesulfonamide
SMILESC[C@H](c1cccc(S(N)(=O)=O)c1)N(C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O4S/c1-12(13-7-5-8-15(10-13)24(17,22)23)18(2)11-14-6-3-4-9-16(14)19(20)21/h3-10,12H,11H2,1-2H3,(H2,17,22,23)/t12-/m1/s1
InChIKeyIUMKEPFRCWIPGG-GFCCVEGCSA-N
XLogP2.44
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[methyl-[(2-nitrophenyl)methyl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 3-[(1R)-1-[methyl-[(2-nitrophenyl)methyl]amino]ethyl]benzenesulfonamide (CID 94752505) is 3-[(1R)-1-[methyl-[(2-nitrophenyl)methyl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-[(1R)-1-[methyl-[(2-nitrophenyl)methyl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 3-[(1R)-1-[methyl-[(2-nitrophenyl)methyl]amino]ethyl]benzenesulfonamide is C[C@H](c1cccc(S(N)(=O)=O)c1)N(C)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-[(1R)-1-[methyl-[(2-nitrophenyl)methyl]amino]ethyl]benzenesulfonamide?
The InChIKey is IUMKEPFRCWIPGG-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-12(13-7-5-8-15(10-13)24(17,22)23)18(2)11-14-6-3-4-9-16(14)19(20)21/h3-10,12H,11H2,1-2H3,(H2,17,22,23)/t12-/m1/s1.
What are the key properties of 3-[(1R)-1-[methyl-[(2-nitrophenyl)methyl]amino]ethyl]benzenesulfonamide?
3-[(1R)-1-[methyl-[(2-nitrophenyl)methyl]amino]ethyl]benzenesulfonamide has a molecular weight of 349.41 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[methyl-[(2-nitrophenyl)methyl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 94752505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).