N-methyl-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]phenyl]carbamoyl chloride

C15H14ClN3O5S — CID 89058737

IUPACN-methyl-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]phenyl]carbamoyl chloride
SMILESCN(C(=O)Cl)c1ccccc1N(C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H14ClN3O5S/c1-17(15(16)20)11-7-3-4-8-12(11)18(2)25(23,24)14-10-6-5-9-13(14)19(21)22/h3-10H,1-2H3
InChIKeyZMSPPTZMFDESIT-UHFFFAOYSA-N
MW383.81 g/mol
LogP3.21
Rot. Bonds5

About N-methyl-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]phenyl]carbamoyl chloride

N-methyl-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]phenyl]carbamoyl chloride (PubChem CID 89058737) has the molecular formula C15H14ClN3O5S and a molecular weight of 383.81 g/mol. Its IUPAC name is N-methyl-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]phenyl]carbamoyl chloride.

Molecular Properties

Compound NameN-methyl-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]phenyl]carbamoyl chloride
PubChem CID89058737
Molecular FormulaC15H14ClN3O5S
Molecular Weight383.81 g/mol
Exact Mass383.03
IUPAC NameN-methyl-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]phenyl]carbamoyl chloride
SMILESCN(C(=O)Cl)c1ccccc1N(C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H14ClN3O5S/c1-17(15(16)20)11-7-3-4-8-12(11)18(2)25(23,24)14-10-6-5-9-13(14)19(21)22/h3-10H,1-2H3
InChIKeyZMSPPTZMFDESIT-UHFFFAOYSA-N
XLogP3.21
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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

N-(2-chloro-3-pyridinyl)-N-methyl-2-nitrobenzenesulfonamide
CID 11652789
(2S)-3,3-dimethyl-2-[methyl-(2-nitrophenyl)sulfonylamino]butanoyl chloride
CID 159118869
N-(2-ethoxyphenyl)-N-methyl-2-nitrobenzenesulfonamide
CID 99717909
N-methyl-2-nitro-N-quinolin-8-ylbenzenesulfonamide
CID 123578429
N-methyl-2-nitro-N-propan-2-ylbenzenesulfonamide;2-nitrobenzenesulfonyl chloride
CID 161416921
2-(2-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoyl chloride
CID 50890028
2-[methyl-(2-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 4738958
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
2-amino-N-methyl-N-(2-nitrophenyl)sulfonylbenzenesulfonamide
CID 90809948
3-amino-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoic acid
CID 175359494
N-methyl-N-(2-nitrophenyl)methanesulfonamide
CID 13314625

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]phenyl]carbamoyl chloride?
The IUPAC name of N-methyl-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]phenyl]carbamoyl chloride (CID 89058737) is N-methyl-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]phenyl]carbamoyl chloride.
What is the SMILES notation for N-methyl-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]phenyl]carbamoyl chloride?
The canonical SMILES for N-methyl-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]phenyl]carbamoyl chloride is CN(C(=O)Cl)c1ccccc1N(C)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]phenyl]carbamoyl chloride?
The InChIKey is ZMSPPTZMFDESIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O5S/c1-17(15(16)20)11-7-3-4-8-12(11)18(2)25(23,24)14-10-6-5-9-13(14)19(21)22/h3-10H,1-2H3.
What are the key properties of N-methyl-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]phenyl]carbamoyl chloride?
N-methyl-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]phenyl]carbamoyl chloride has a molecular weight of 383.81 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]phenyl]carbamoyl chloride is sourced from PubChem (CID 89058737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).