N-tert-butyl-4-[methyl(2-phenoxyethyl)amino]-3-nitrobenzenesulfonamide

C19H25N3O5S — CID 9113172

IUPACN-tert-butyl-4-[methyl(2-phenoxyethyl)amino]-3-nitrobenzenesulfonamide
SMILESCN(CCOc1ccccc1)c1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H25N3O5S/c1-19(2,3)20-28(25,26)16-10-11-17(18(14-16)22(23)24)21(4)12-13-27-15-8-6-5-7-9-15/h5-11,14,20H,12-13H2,1-4H3
InChIKeyWUMWFNOMBREHPU-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.19
Rot. Bonds8

About N-tert-butyl-4-[methyl(2-phenoxyethyl)amino]-3-nitrobenzenesulfonamide

N-tert-butyl-4-[methyl(2-phenoxyethyl)amino]-3-nitrobenzenesulfonamide (PubChem CID 9113172) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is N-tert-butyl-4-[methyl(2-phenoxyethyl)amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-[methyl(2-phenoxyethyl)amino]-3-nitrobenzenesulfonamide
PubChem CID9113172
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC NameN-tert-butyl-4-[methyl(2-phenoxyethyl)amino]-3-nitrobenzenesulfonamide
SMILESCN(CCOc1ccccc1)c1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H25N3O5S/c1-19(2,3)20-28(25,26)16-10-11-17(18(14-16)22(23)24)21(4)12-13-27-15-8-6-5-7-9-15/h5-11,14,20H,12-13H2,1-4H3
InChIKeyWUMWFNOMBREHPU-UHFFFAOYSA-N
XLogP3.19
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.19
H-Bond Donors ≤ 51
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

N-tert-butyl-4-[2-hydroxyethyl(methyl)amino]-3-nitrobenzenesulfonamide
CID 9187566
N-tert-butyl-4-[(3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 9113670
N-tert-butyl-3-nitro-4-(phenylmethoxyamino)benzenesulfonamide
CID 9108987
4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 9186791
2-[methyl(2-phenoxyethyl)amino]-5-nitrobenzonitrile
CID 9113148
N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide
CID 9186383
4-[methyl(2-pyridin-2-ylethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
CID 9282102
4-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-nitrobenzonitrile
CID 78795191
4-[2-chloroethyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
CID 162754049
N,N-diethyl-3-nitro-4-(2-phenoxyethoxy)benzenesulfonamide
CID 7642713
1-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-3-nitrophenyl]ethanone
CID 9183786
4-[(2-ethoxyphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 87015782

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[methyl(2-phenoxyethyl)amino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-tert-butyl-4-[methyl(2-phenoxyethyl)amino]-3-nitrobenzenesulfonamide (CID 9113172) is N-tert-butyl-4-[methyl(2-phenoxyethyl)amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-[methyl(2-phenoxyethyl)amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-[methyl(2-phenoxyethyl)amino]-3-nitrobenzenesulfonamide is CN(CCOc1ccccc1)c1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-tert-butyl-4-[methyl(2-phenoxyethyl)amino]-3-nitrobenzenesulfonamide?
The InChIKey is WUMWFNOMBREHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-19(2,3)20-28(25,26)16-10-11-17(18(14-16)22(23)24)21(4)12-13-27-15-8-6-5-7-9-15/h5-11,14,20H,12-13H2,1-4H3.
What are the key properties of N-tert-butyl-4-[methyl(2-phenoxyethyl)amino]-3-nitrobenzenesulfonamide?
N-tert-butyl-4-[methyl(2-phenoxyethyl)amino]-3-nitrobenzenesulfonamide has a molecular weight of 407.49 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[methyl(2-phenoxyethyl)amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9113172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).