N-tert-butyl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-nitrobenzenesulfonamide

C18H23N3O5S — CID 9311864

IUPACN-tert-butyl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-nitrobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC[C@@H](O)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O5S/c1-18(2,3)20-27(25,26)14-9-10-15(16(11-14)21(23)24)19-12-17(22)13-7-5-4-6-8-13/h4-11,17,19-20,22H,12H2,1-3H3/t17-/m1/s1
InChIKeyFHOTYXGXDQQARL-QGZVFWFLSA-N
MW393.47 g/mol
LogP2.82
Rot. Bonds7

About N-tert-butyl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-nitrobenzenesulfonamide

N-tert-butyl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-nitrobenzenesulfonamide (PubChem CID 9311864) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-tert-butyl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-nitrobenzenesulfonamide
PubChem CID9311864
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC NameN-tert-butyl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-nitrobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC[C@@H](O)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O5S/c1-18(2,3)20-27(25,26)14-9-10-15(16(11-14)21(23)24)19-12-17(22)13-7-5-4-6-8-13/h4-11,17,19-20,22H,12H2,1-3H3/t17-/m1/s1
InChIKeyFHOTYXGXDQQARL-QGZVFWFLSA-N
XLogP2.82
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.82
H-Bond Donors ≤ 53
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-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide
CID 9186383
4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 9186791
(1S)-2-(2,4-dinitroanilino)-1-phenylethanol
CID 9311814
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
1-(3-methylphenyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]ethanol
CID 133375930
N-tert-butyl-3-nitro-4-(phenylmethoxyamino)benzenesulfonamide
CID 9108987
N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 24679825
N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 55680961
2-(4-bromo-5-fluoro-2-nitroanilino)-1-phenylethanol
CID 66111249
4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid
CID 43386266
4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzenesulfonamide
CID 55681041
4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 9110117

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-tert-butyl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-nitrobenzenesulfonamide (CID 9311864) is N-tert-butyl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-nitrobenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(NC[C@@H](O)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-tert-butyl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-nitrobenzenesulfonamide?
The InChIKey is FHOTYXGXDQQARL-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-18(2,3)20-27(25,26)14-9-10-15(16(11-14)21(23)24)19-12-17(22)13-7-5-4-6-8-13/h4-11,17,19-20,22H,12H2,1-3H3/t17-/m1/s1.
What are the key properties of N-tert-butyl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-nitrobenzenesulfonamide?
N-tert-butyl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 393.47 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9311864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).