N-[4-(chloromethylsulfonyl)-2,6-dinitrophenyl]-N-phenylnitramide

C13H9ClN4O8S — CID 71395264

IUPACN-[4-(chloromethylsulfonyl)-2,6-dinitrophenyl]-N-phenylnitramide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)CCl)cc([N+](=O)[O-])c1N(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C13H9ClN4O8S/c14-8-27(25,26)10-6-11(16(19)20)13(12(7-10)17(21)22)15(18(23)24)9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyRVNGDECJXDUJBA-UHFFFAOYSA-N
MW416.76 g/mol
LogP2.80
Rot. Bonds7

About N-[4-(chloromethylsulfonyl)-2,6-dinitrophenyl]-N-phenylnitramide

N-[4-(chloromethylsulfonyl)-2,6-dinitrophenyl]-N-phenylnitramide (PubChem CID 71395264) has the molecular formula C13H9ClN4O8S and a molecular weight of 416.76 g/mol. Its IUPAC name is N-[4-(chloromethylsulfonyl)-2,6-dinitrophenyl]-N-phenylnitramide.

Molecular Properties

Compound NameN-[4-(chloromethylsulfonyl)-2,6-dinitrophenyl]-N-phenylnitramide
PubChem CID71395264
Molecular FormulaC13H9ClN4O8S
Molecular Weight416.76 g/mol
Exact Mass415.98
IUPAC NameN-[4-(chloromethylsulfonyl)-2,6-dinitrophenyl]-N-phenylnitramide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)CCl)cc([N+](=O)[O-])c1N(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C13H9ClN4O8S/c14-8-27(25,26)10-6-11(16(19)20)13(12(7-10)17(21)22)15(18(23)24)9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyRVNGDECJXDUJBA-UHFFFAOYSA-N
XLogP2.80
TPSA166.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.76
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethylsulfonyl)-2-nitroaniline
CID 13193530
4-(chloromethylsulfonyl)-2-nitrophenol
CID 12707623
4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 5019418
N-[2-nitro-4-[3-nitro-4-(N-nitrosoanilino)phenyl]sulfonylphenyl]-N-phenylnitrous amide
CID 54589563
N,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide
CID 3323652
1,1-diphenyl-2,2-bis(2,4,6-trinitrophenyl)hydrazine
CID 172790717
3-chloro-N,4-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 8512046
1,2-dinitrobenzene;N,N-diphenylaniline
CID 174468566
4-methyl-3-nitro-N',N'-diphenylbenzenesulfonohydrazide
CID 3983594
N-naphthalen-2-yl-N-phenylnitramide
CID 135221117
3-(chloromethyl)-N-methyl-4-nitro-N-phenylaniline
CID 114057815
2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene
CID 2324900

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethylsulfonyl)-2,6-dinitrophenyl]-N-phenylnitramide?
The IUPAC name of N-[4-(chloromethylsulfonyl)-2,6-dinitrophenyl]-N-phenylnitramide (CID 71395264) is N-[4-(chloromethylsulfonyl)-2,6-dinitrophenyl]-N-phenylnitramide.
What is the SMILES notation for N-[4-(chloromethylsulfonyl)-2,6-dinitrophenyl]-N-phenylnitramide?
The canonical SMILES for N-[4-(chloromethylsulfonyl)-2,6-dinitrophenyl]-N-phenylnitramide is O=[N+]([O-])c1cc(S(=O)(=O)CCl)cc([N+](=O)[O-])c1N(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of N-[4-(chloromethylsulfonyl)-2,6-dinitrophenyl]-N-phenylnitramide?
The InChIKey is RVNGDECJXDUJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O8S/c14-8-27(25,26)10-6-11(16(19)20)13(12(7-10)17(21)22)15(18(23)24)9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of N-[4-(chloromethylsulfonyl)-2,6-dinitrophenyl]-N-phenylnitramide?
N-[4-(chloromethylsulfonyl)-2,6-dinitrophenyl]-N-phenylnitramide has a molecular weight of 416.76 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethylsulfonyl)-2,6-dinitrophenyl]-N-phenylnitramide is sourced from PubChem (CID 71395264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).