N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide

C18H23N3O4S — CID 9186383

IUPACN-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide
SMILESC[C@@H](Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H23N3O4S/c1-13(14-8-6-5-7-9-14)19-16-11-10-15(12-17(16)21(22)23)26(24,25)20-18(2,3)4/h5-13,19-20H,1-4H3/t13-/m1/s1
InChIKeyGUXQXNYWJIFBGG-CYBMUJFWSA-N
MW377.47 g/mol
LogP3.84
Rot. Bonds6

About N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide

N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide (PubChem CID 9186383) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide
PubChem CID9186383
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC NameN-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide
SMILESC[C@@H](Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H23N3O4S/c1-13(14-8-6-5-7-9-14)19-16-11-10-15(12-17(16)21(22)23)26(24,25)20-18(2,3)4/h5-13,19-20H,1-4H3/t13-/m1/s1
InChIKeyGUXQXNYWJIFBGG-CYBMUJFWSA-N
XLogP3.84
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.84
H-Bond Donors ≤ 52
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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Related Compounds

N-tert-butyl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-nitrobenzenesulfonamide
CID 9311864
4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 9186791
N-tert-butyl-3-nitro-4-(phenylmethoxyamino)benzenesulfonamide
CID 9108987
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
N-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide
CID 133349973
4-[1-(3-cyanophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133333201
N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 51160194
4-methyl-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 7322854
4-[1-(2-methylphenyl)ethylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 42927795
4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133350404
N-methyl-3-nitro-4-[[(1S)-1-thiophen-2-ylethyl]amino]benzenesulfonamide
CID 9109316
N-tert-butyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 24541758

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide (CID 9186383) is N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide is C[C@@H](Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide?
The InChIKey is GUXQXNYWJIFBGG-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-13(14-8-6-5-7-9-14)19-16-11-10-15(12-17(16)21(22)23)26(24,25)20-18(2,3)4/h5-13,19-20H,1-4H3/t13-/m1/s1.
What are the key properties of N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide?
N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide has a molecular weight of 377.47 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide is sourced from PubChem (CID 9186383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).