4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide

C17H21N3O4S — CID 9186791

IUPAC4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O4S/c1-17(2,3)19-25(23,24)14-9-10-15(16(11-14)20(21)22)18-12-13-7-5-4-6-8-13/h4-11,18-19H,12H2,1-3H3
InChIKeyCHZSBMNTSPXZOP-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.28
Rot. Bonds6

About 4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide

4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide (PubChem CID 9186791) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide
PubChem CID9186791
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O4S/c1-17(2,3)19-25(23,24)14-9-10-15(16(11-14)20(21)22)18-12-13-7-5-4-6-8-13/h4-11,18-19H,12H2,1-3H3
InChIKeyCHZSBMNTSPXZOP-UHFFFAOYSA-N
XLogP3.28
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.28
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-3-nitro-4-(phenylmethoxyamino)benzenesulfonamide
CID 9108987
N-tert-butyl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-nitrobenzenesulfonamide
CID 9311864
N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide
CID 9186383
4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 9282022
1-N-benzyl-2-nitrobenzene-1,4-diamine
CID 82293642
N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzenesulfonamide
CID 9280104
4-(aminomethyl)-N-benzyl-2-nitroaniline
CID 96664923
N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 2867352
N-benzyl-4,5-dimethyl-2-nitroaniline
CID 15256881
N-benzyl-2-(4-methylsulfonyl-2-nitroanilino)acetamide
CID 9032795
4-[(4-fluorophenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9311289
3-[(2-nitro-4-sulfamoylanilino)methyl]benzoic acid
CID 108778300

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide (CID 9186791) is 4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide?
The InChIKey is CHZSBMNTSPXZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-17(2,3)19-25(23,24)14-9-10-15(16(11-14)20(21)22)18-12-13-7-5-4-6-8-13/h4-11,18-19H,12H2,1-3H3.
What are the key properties of 4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide?
4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide has a molecular weight of 363.44 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9186791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).