4-tert-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-methyl-5-nitrobenzoyl chloride

C25H32ClN5O10S2 — CID 159008620

IUPAC4-tert-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-methyl-5-nitrobenzoyl chloride
SMILESCc1cc(S(=O)(=O)C(C)(C)C)c([N+](=O)[O-])cc1C(=O)Cl.Cc1cc(S(=O)(=O)C(C)(C)C)c([N+](=O)[O-])cc1C(=O)N=C(N)N
InChIInChI=1S/C13H18N4O5S.C12H14ClNO5S/c1-7-5-10(23(21,22)13(2,3)4)9(17(19)20)6-8(7)11(18)16-12(14)15;1-7-5-10(20(18,19)12(2,3)4)9(14(16)17)6-8(7)11(13)15/h5-6H,1-4H3,(H4,14,15,16,18);5-6H,1-4H3
InChIKeyJSFRKRQHPCYZIY-UHFFFAOYSA-N
MW662.14 g/mol
LogP3.74
Rot. Bonds6

About 4-tert-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-methyl-5-nitrobenzoyl chloride

4-tert-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-methyl-5-nitrobenzoyl chloride (PubChem CID 159008620) has the molecular formula C25H32ClN5O10S2 and a molecular weight of 662.14 g/mol. Its IUPAC name is 4-tert-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-methyl-5-nitrobenzoyl chloride.

Molecular Properties

Compound Name4-tert-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-methyl-5-nitrobenzoyl chloride
PubChem CID159008620
Molecular FormulaC25H32ClN5O10S2
Molecular Weight662.14 g/mol
Exact Mass661.13
IUPAC Name4-tert-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-methyl-5-nitrobenzoyl chloride
SMILESCc1cc(S(=O)(=O)C(C)(C)C)c([N+](=O)[O-])cc1C(=O)Cl.Cc1cc(S(=O)(=O)C(C)(C)C)c([N+](=O)[O-])cc1C(=O)N=C(N)N
InChIInChI=1S/C13H18N4O5S.C12H14ClNO5S/c1-7-5-10(23(21,22)13(2,3)4)9(17(19)20)6-8(7)11(18)16-12(14)15;1-7-5-10(20(18,19)12(2,3)4)9(14(16)17)6-8(7)11(13)15/h5-6H,1-4H3,(H4,14,15,16,18);5-6H,1-4H3
InChIKeyJSFRKRQHPCYZIY-UHFFFAOYSA-N
XLogP3.74
TPSA253.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.14
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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-tert-butylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-ethyl-5-nitrobenzoyl chloride
CID 160573997
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-nitrobenzamide
CID 18927353
N-(diaminomethylidene)-2-methyl-5-nitro-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 18927074
N-(diaminomethylidene)-4-hex-2-enyl-2-methyl-5-nitrobenzamide;4-hex-2-enyl-2-methyl-5-nitrobenzoyl chloride
CID 162175832
N-(diaminomethylidene)-2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride
CID 161059626
N-(diaminomethylidene)-2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzamide;2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzoyl chloride
CID 157077664
4-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-butylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
CID 158201155
4-but-3-enyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide
CID 19688195
N-(diaminomethylidene)-2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride
CID 160764676
5-chloro-2-methyl-4-nitrobenzoyl chloride
CID 130894984
4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
CID 18927319

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-methyl-5-nitrobenzoyl chloride?
The IUPAC name of 4-tert-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-methyl-5-nitrobenzoyl chloride (CID 159008620) is 4-tert-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-methyl-5-nitrobenzoyl chloride.
What is the SMILES notation for 4-tert-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-methyl-5-nitrobenzoyl chloride?
The canonical SMILES for 4-tert-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-methyl-5-nitrobenzoyl chloride is Cc1cc(S(=O)(=O)C(C)(C)C)c([N+](=O)[O-])cc1C(=O)Cl.Cc1cc(S(=O)(=O)C(C)(C)C)c([N+](=O)[O-])cc1C(=O)N=C(N)N.
What is the InChIKey of 4-tert-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-methyl-5-nitrobenzoyl chloride?
The InChIKey is JSFRKRQHPCYZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O5S.C12H14ClNO5S/c1-7-5-10(23(21,22)13(2,3)4)9(17(19)20)6-8(7)11(18)16-12(14)15;1-7-5-10(20(18,19)12(2,3)4)9(14(16)17)6-8(7)11(13)15/h5-6H,1-4H3,(H4,14,15,16,18);5-6H,1-4H3.
What are the key properties of 4-tert-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-methyl-5-nitrobenzoyl chloride?
4-tert-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-methyl-5-nitrobenzoyl chloride has a molecular weight of 662.14 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-methyl-5-nitrobenzoyl chloride is sourced from PubChem (CID 159008620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).