2,6-dimethyl-4-nitro-N-[(2R)-4-oxo-4-phenylbutan-2-yl]benzenesulfonamide

C18H20N2O5S — CID 97003659

IUPAC2,6-dimethyl-4-nitro-N-[(2R)-4-oxo-4-phenylbutan-2-yl]benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)N[C@H](C)CC(=O)c1ccccc1
InChIInChI=1S/C18H20N2O5S/c1-12-9-16(20(22)23)10-13(2)18(12)26(24,25)19-14(3)11-17(21)15-7-5-4-6-8-15/h4-10,14,19H,11H2,1-3H3/t14-/m1/s1
InChIKeyLFBYFWOCOUBKQI-CQSZACIVSA-N
MW376.43 g/mol
LogP3.15
Rot. Bonds7

About 2,6-dimethyl-4-nitro-N-[(2R)-4-oxo-4-phenylbutan-2-yl]benzenesulfonamide

2,6-dimethyl-4-nitro-N-[(2R)-4-oxo-4-phenylbutan-2-yl]benzenesulfonamide (PubChem CID 97003659) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is 2,6-dimethyl-4-nitro-N-[(2R)-4-oxo-4-phenylbutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-dimethyl-4-nitro-N-[(2R)-4-oxo-4-phenylbutan-2-yl]benzenesulfonamide
PubChem CID97003659
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name2,6-dimethyl-4-nitro-N-[(2R)-4-oxo-4-phenylbutan-2-yl]benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)N[C@H](C)CC(=O)c1ccccc1
InChIInChI=1S/C18H20N2O5S/c1-12-9-16(20(22)23)10-13(2)18(12)26(24,25)19-14(3)11-17(21)15-7-5-4-6-8-15/h4-10,14,19H,11H2,1-3H3/t14-/m1/s1
InChIKeyLFBYFWOCOUBKQI-CQSZACIVSA-N
XLogP3.15
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
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

2-fluoro-4-nitro-N-(4-oxo-4-phenylbutan-2-yl)benzamide
CID 71919941
N-(2-methyl-4-nitrophenyl)sulfonyl-3-phenylbutanamide
CID 87022872
2,6-dimethyl-4-nitrobenzenesulfonohydrazide
CID 70663598
N-(4-hydroxybutan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 115477818
N-[(2R)-1-hydroxypropan-2-yl]-2,4,6-trimethyl-3-nitrobenzenesulfonamide
CID 104861889
3-[3-[(4-oxo-4-phenylbutan-2-yl)amino]propylamino]-1-phenylbutan-1-one
CID 100941920
(2S)-N-(2-methyl-5-nitrophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 28537807
N-(1-methoxypropan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 45351483
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
N-(4-oxo-4-phenylbutan-2-yl)benzamide
CID 15430092
(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
CID 825773
2,4,6-trimethyl-N-(1-phenylethyl)benzenesulfonamide
CID 3700148

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-nitro-N-[(2R)-4-oxo-4-phenylbutan-2-yl]benzenesulfonamide?
The IUPAC name of 2,6-dimethyl-4-nitro-N-[(2R)-4-oxo-4-phenylbutan-2-yl]benzenesulfonamide (CID 97003659) is 2,6-dimethyl-4-nitro-N-[(2R)-4-oxo-4-phenylbutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,6-dimethyl-4-nitro-N-[(2R)-4-oxo-4-phenylbutan-2-yl]benzenesulfonamide?
The canonical SMILES for 2,6-dimethyl-4-nitro-N-[(2R)-4-oxo-4-phenylbutan-2-yl]benzenesulfonamide is Cc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)N[C@H](C)CC(=O)c1ccccc1.
What is the InChIKey of 2,6-dimethyl-4-nitro-N-[(2R)-4-oxo-4-phenylbutan-2-yl]benzenesulfonamide?
The InChIKey is LFBYFWOCOUBKQI-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-12-9-16(20(22)23)10-13(2)18(12)26(24,25)19-14(3)11-17(21)15-7-5-4-6-8-15/h4-10,14,19H,11H2,1-3H3/t14-/m1/s1.
What are the key properties of 2,6-dimethyl-4-nitro-N-[(2R)-4-oxo-4-phenylbutan-2-yl]benzenesulfonamide?
2,6-dimethyl-4-nitro-N-[(2R)-4-oxo-4-phenylbutan-2-yl]benzenesulfonamide has a molecular weight of 376.43 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-nitro-N-[(2R)-4-oxo-4-phenylbutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 97003659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).