N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide

C14H22N2O4S — CID 845097

IUPACN,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
SMILESCC[C@H](C)N([C@@H](C)CC)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4S/c1-5-11(3)15(12(4)6-2)21(19,20)14-10-8-7-9-13(14)16(17)18/h7-12H,5-6H2,1-4H3/t11-,12-/m0/s1
InChIKeyPOCJMMSJBXZOKD-RYUDHWBXSA-N
MW314.41 g/mol
LogP3.18
Rot. Bonds7

About N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide

N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide (PubChem CID 845097) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
PubChem CID845097
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC NameN,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
SMILESCC[C@H](C)N([C@@H](C)CC)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4S/c1-5-11(3)15(12(4)6-2)21(19,20)14-10-8-7-9-13(14)16(17)18/h7-12H,5-6H2,1-4H3/t11-,12-/m0/s1
InChIKeyPOCJMMSJBXZOKD-RYUDHWBXSA-N
XLogP3.18
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
N-methyl-2-nitro-N-propan-2-ylbenzenesulfonamide;2-nitrobenzenesulfonyl chloride
CID 161416921
2-nitro-N-phenyl-N-propylbenzenesulfonamide
CID 167167551
N-(2-cyanoethyl)-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 2053747
N-benzyl-2-nitro-N-(1-phenoxypropan-2-yl)benzenesulfonamide
CID 141311472
N-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 2796754
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
methyl 2-[2-[amino-(2-nitrophenyl)sulfonylamino]butanoylamino]propanoate
CID 142888674
2-amino-N-methyl-N-(2-nitrophenyl)sulfonylbenzenesulfonamide
CID 90809948

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide (CID 845097) is N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide is CC[C@H](C)N([C@@H](C)CC)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide?
The InChIKey is POCJMMSJBXZOKD-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-5-11(3)15(12(4)6-2)21(19,20)14-10-8-7-9-13(14)16(17)18/h7-12H,5-6H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide?
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide has a molecular weight of 314.41 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 845097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).