N-(diaminomethylidene)-2-methyl-5-nitro-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide

C16H13F3N4O5S — CID 18927074

IUPACN-(diaminomethylidene)-2-methyl-5-nitro-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
SMILESCc1cc(S(=O)(=O)c2cccc(C(F)(F)F)c2)c([N+](=O)[O-])cc1C(=O)N=C(N)N
InChIInChI=1S/C16H13F3N4O5S/c1-8-5-13(12(23(25)26)7-11(8)14(24)22-15(20)21)29(27,28)10-4-2-3-9(6-10)16(17,18)19/h2-7H,1H3,(H4,20,21,22,24)
InChIKeyJLIBTDDYXJOZHK-UHFFFAOYSA-N
MW430.36 g/mol
LogP2.17
Rot. Bonds4

About N-(diaminomethylidene)-2-methyl-5-nitro-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide

N-(diaminomethylidene)-2-methyl-5-nitro-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide (PubChem CID 18927074) has the molecular formula C16H13F3N4O5S and a molecular weight of 430.36 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-methyl-5-nitro-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-methyl-5-nitro-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
PubChem CID18927074
Molecular FormulaC16H13F3N4O5S
Molecular Weight430.36 g/mol
Exact Mass430.06
IUPAC NameN-(diaminomethylidene)-2-methyl-5-nitro-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
SMILESCc1cc(S(=O)(=O)c2cccc(C(F)(F)F)c2)c([N+](=O)[O-])cc1C(=O)N=C(N)N
InChIInChI=1S/C16H13F3N4O5S/c1-8-5-13(12(23(25)26)7-11(8)14(24)22-15(20)21)29(27,28)10-4-2-3-9(6-10)16(17,18)19/h2-7H,1H3,(H4,20,21,22,24)
InChIKeyJLIBTDDYXJOZHK-UHFFFAOYSA-N
XLogP2.17
TPSA158.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide
CID 18927353
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzamide;N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 159850498
4-(benzenesulfonyl)-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide
CID 18927419
4-tert-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-methyl-5-nitrobenzoyl chloride
CID 159008620
4-cyclohexylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-cyclohexylsulfonyl-2-methyl-5-nitrobenzoyl chloride
CID 157076910
4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 18927176
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 21463733
4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
CID 18927319
4-but-3-enyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide
CID 19688195
4-tert-butylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-ethyl-5-nitrobenzoyl chloride
CID 160573997
1,5-dichloro-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 2799609
4-cycloheptylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
CID 18927230

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-methyl-5-nitro-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-2-methyl-5-nitro-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide (CID 18927074) is N-(diaminomethylidene)-2-methyl-5-nitro-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-methyl-5-nitro-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-methyl-5-nitro-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide is Cc1cc(S(=O)(=O)c2cccc(C(F)(F)F)c2)c([N+](=O)[O-])cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-methyl-5-nitro-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The InChIKey is JLIBTDDYXJOZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O5S/c1-8-5-13(12(23(25)26)7-11(8)14(24)22-15(20)21)29(27,28)10-4-2-3-9(6-10)16(17,18)19/h2-7H,1H3,(H4,20,21,22,24).
What are the key properties of N-(diaminomethylidene)-2-methyl-5-nitro-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide?
N-(diaminomethylidene)-2-methyl-5-nitro-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide has a molecular weight of 430.36 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-methyl-5-nitro-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 18927074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).