N-methyl-2-nitro-N-propan-2-ylbenzenesulfonamide;2-nitrobenzenesulfonyl chloride

C16H18ClN3O8S2 — CID 161416921

IUPACN-methyl-2-nitro-N-propan-2-ylbenzenesulfonamide;2-nitrobenzenesulfonyl chloride
SMILESCC(C)N(C)S(=O)(=O)c1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1S(=O)(=O)Cl
InChIInChI=1S/C10H14N2O4S.C6H4ClNO4S/c1-8(2)11(3)17(15,16)10-7-5-4-6-9(10)12(13)14;7-13(11,12)6-4-2-1-3-5(6)8(9)10/h4-8H,1-3H3;1-4H
InChIKeyVWEYZNQOTHYHAR-UHFFFAOYSA-N
MW479.92 g/mol
LogP3.15
Rot. Bonds6

About N-methyl-2-nitro-N-propan-2-ylbenzenesulfonamide;2-nitrobenzenesulfonyl chloride

N-methyl-2-nitro-N-propan-2-ylbenzenesulfonamide;2-nitrobenzenesulfonyl chloride (PubChem CID 161416921) has the molecular formula C16H18ClN3O8S2 and a molecular weight of 479.92 g/mol. Its IUPAC name is N-methyl-2-nitro-N-propan-2-ylbenzenesulfonamide;2-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound NameN-methyl-2-nitro-N-propan-2-ylbenzenesulfonamide;2-nitrobenzenesulfonyl chloride
PubChem CID161416921
Molecular FormulaC16H18ClN3O8S2
Molecular Weight479.92 g/mol
Exact Mass479.02
IUPAC NameN-methyl-2-nitro-N-propan-2-ylbenzenesulfonamide;2-nitrobenzenesulfonyl chloride
SMILESCC(C)N(C)S(=O)(=O)c1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1S(=O)(=O)Cl
InChIInChI=1S/C10H14N2O4S.C6H4ClNO4S/c1-8(2)11(3)17(15,16)10-7-5-4-6-9(10)12(13)14;7-13(11,12)6-4-2-1-3-5(6)8(9)10/h4-8H,1-3H3;1-4H
InChIKeyVWEYZNQOTHYHAR-UHFFFAOYSA-N
XLogP3.15
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.92
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
(2S)-3,3-dimethyl-2-[methyl-(2-nitrophenyl)sulfonylamino]butanoyl chloride
CID 159118869
2-amino-N-methyl-N-(2-nitrophenyl)sulfonylbenzenesulfonamide
CID 90809948
N-methyl-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]phenyl]carbamoyl chloride
CID 89058737
2-[2-(2-nitrophenyl)ethyl]benzenesulfonyl chloride
CID 107334851
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide
CID 25488118
N-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 2796754
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
N-(2-cyanoethyl)-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 2053747

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-nitro-N-propan-2-ylbenzenesulfonamide;2-nitrobenzenesulfonyl chloride?
The IUPAC name of N-methyl-2-nitro-N-propan-2-ylbenzenesulfonamide;2-nitrobenzenesulfonyl chloride (CID 161416921) is N-methyl-2-nitro-N-propan-2-ylbenzenesulfonamide;2-nitrobenzenesulfonyl chloride.
What is the SMILES notation for N-methyl-2-nitro-N-propan-2-ylbenzenesulfonamide;2-nitrobenzenesulfonyl chloride?
The canonical SMILES for N-methyl-2-nitro-N-propan-2-ylbenzenesulfonamide;2-nitrobenzenesulfonyl chloride is CC(C)N(C)S(=O)(=O)c1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1S(=O)(=O)Cl.
What is the InChIKey of N-methyl-2-nitro-N-propan-2-ylbenzenesulfonamide;2-nitrobenzenesulfonyl chloride?
The InChIKey is VWEYZNQOTHYHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S.C6H4ClNO4S/c1-8(2)11(3)17(15,16)10-7-5-4-6-9(10)12(13)14;7-13(11,12)6-4-2-1-3-5(6)8(9)10/h4-8H,1-3H3;1-4H.
What are the key properties of N-methyl-2-nitro-N-propan-2-ylbenzenesulfonamide;2-nitrobenzenesulfonyl chloride?
N-methyl-2-nitro-N-propan-2-ylbenzenesulfonamide;2-nitrobenzenesulfonyl chloride has a molecular weight of 479.92 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-nitro-N-propan-2-ylbenzenesulfonamide;2-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 161416921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).