4-[(2S)-butan-2-yl]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzenesulfonamide

C17H19N3O4S — CID 27519609

IUPAC4-[(2S)-butan-2-yl]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESCC[C@H](C)c1ccc(S(=O)(=O)N/N=C\c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H19N3O4S/c1-3-13(2)14-8-10-16(11-9-14)25(23,24)19-18-12-15-6-4-5-7-17(15)20(21)22/h4-13,19H,3H2,1-2H3/b18-12-/t13-/m0/s1
InChIKeyRSCLNMUBDWOBCI-CYUIRQCWSA-N
MW361.42 g/mol
LogP3.42
Rot. Bonds7

About 4-[(2S)-butan-2-yl]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzenesulfonamide

4-[(2S)-butan-2-yl]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzenesulfonamide (PubChem CID 27519609) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 4-[(2S)-butan-2-yl]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2S)-butan-2-yl]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzenesulfonamide
PubChem CID27519609
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name4-[(2S)-butan-2-yl]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESCC[C@H](C)c1ccc(S(=O)(=O)N/N=C\c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H19N3O4S/c1-3-13(2)14-8-10-16(11-9-14)25(23,24)19-18-12-15-6-4-5-7-17(15)20(21)22/h4-13,19H,3H2,1-2H3/b18-12-/t13-/m0/s1
InChIKeyRSCLNMUBDWOBCI-CYUIRQCWSA-N
XLogP3.42
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[(2-nitrophenyl)methylideneamino]benzenesulfonamide
CID 1325154
4-[(2R)-butan-2-yl]-N-[(Z)-(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide
CID 135958045
4-butan-2-yl-N-[(2-nitrophenyl)methyl]aniline
CID 43230062
5-tert-butyl-2-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]benzenesulfonamide
CID 110515961
N-[(E)-(2-iodophenyl)methylideneamino]-2-nitrobenzenesulfonamide
CID 166438586
4-fluoro-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide
CID 135455624
4-ethoxy-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzenesulfonamide
CID 2344988
4-[(2S)-butan-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 135958282
N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 136786960
4-nitro-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzenesulfonamide
CID 5385147
N-[4-[(2R)-butan-2-yl]phenyl]-4-nitrobenzenesulfonamide
CID 796582
N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide
CID 110509597

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-butan-2-yl]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-[(2S)-butan-2-yl]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzenesulfonamide (CID 27519609) is 4-[(2S)-butan-2-yl]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-[(2S)-butan-2-yl]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-[(2S)-butan-2-yl]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzenesulfonamide is CC[C@H](C)c1ccc(S(=O)(=O)N/N=C\c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(2S)-butan-2-yl]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzenesulfonamide?
The InChIKey is RSCLNMUBDWOBCI-CYUIRQCWSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-3-13(2)14-8-10-16(11-9-14)25(23,24)19-18-12-15-6-4-5-7-17(15)20(21)22/h4-13,19H,3H2,1-2H3/b18-12-/t13-/m0/s1.
What are the key properties of 4-[(2S)-butan-2-yl]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzenesulfonamide?
4-[(2S)-butan-2-yl]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzenesulfonamide has a molecular weight of 361.42 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-butan-2-yl]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 27519609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).