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

C27H36ClN5O10S2 — CID 160573997

IUPAC4-tert-butylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-ethyl-5-nitrobenzoyl chloride
SMILESCCc1cc(S(=O)(=O)C(C)(C)C)c([N+](=O)[O-])cc1C(=O)Cl.CCc1cc(S(=O)(=O)C(C)(C)C)c([N+](=O)[O-])cc1C(=O)N=C(N)N
InChIInChI=1S/C14H20N4O5S.C13H16ClNO5S/c1-5-8-6-11(24(22,23)14(2,3)4)10(18(20)21)7-9(8)12(19)17-13(15)16;1-5-8-6-11(21(19,20)13(2,3)4)10(15(17)18)7-9(8)12(14)16/h6-7H,5H2,1-4H3,(H4,15,16,17,19);6-7H,5H2,1-4H3
InChIKeyRAXHGSZCQBZPOW-UHFFFAOYSA-N
MW690.20 g/mol
LogP4.25
Rot. Bonds8

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

4-tert-butylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-ethyl-5-nitrobenzoyl chloride (PubChem CID 160573997) has the molecular formula C27H36ClN5O10S2 and a molecular weight of 690.20 g/mol. Its IUPAC name is 4-tert-butylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-ethyl-5-nitrobenzoyl chloride.

Molecular Properties

Compound Name4-tert-butylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-ethyl-5-nitrobenzoyl chloride
PubChem CID160573997
Molecular FormulaC27H36ClN5O10S2
Molecular Weight690.20 g/mol
Exact Mass689.16
IUPAC Name4-tert-butylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-ethyl-5-nitrobenzoyl chloride
SMILESCCc1cc(S(=O)(=O)C(C)(C)C)c([N+](=O)[O-])cc1C(=O)Cl.CCc1cc(S(=O)(=O)C(C)(C)C)c([N+](=O)[O-])cc1C(=O)N=C(N)N
InChIInChI=1S/C14H20N4O5S.C13H16ClNO5S/c1-5-8-6-11(24(22,23)14(2,3)4)10(18(20)21)7-9(8)12(19)17-13(15)16;1-5-8-6-11(21(19,20)13(2,3)4)10(15(17)18)7-9(8)12(14)16/h6-7H,5H2,1-4H3,(H4,15,16,17,19);6-7H,5H2,1-4H3
InChIKeyRAXHGSZCQBZPOW-UHFFFAOYSA-N
XLogP4.25
TPSA253.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.20
LogP ≤ 54.25
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-methyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-methyl-5-nitrobenzoyl chloride
CID 159008620
N-(diaminomethylidene)-2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzamide;2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzoyl chloride
CID 157077664
4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
CID 18927319
2-ethyl-4-ethylsulfonyl-5-nitrobenzoyl chloride
CID 140975839
4-cycloheptylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
CID 18927230
2-ethyl-5-nitro-4-pentan-3-ylsulfonylbenzoyl chloride
CID 140975842
4-(benzenesulfonyl)-2-ethyl-5-nitrobenzoyl chloride
CID 18927372
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzamide;2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzoyl chloride
CID 162240036
4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride
CID 158197490
4-(benzenesulfonyl)-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide;4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride
CID 159287483
4-cyclohexylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-cyclohexylsulfonyl-2-methyl-5-nitrobenzoyl chloride
CID 157076910
N-(diaminomethylidene)-4-hex-2-enyl-2-methyl-5-nitrobenzamide;4-hex-2-enyl-2-methyl-5-nitrobenzoyl chloride
CID 162175832

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-ethyl-5-nitrobenzoyl chloride?
The IUPAC name of 4-tert-butylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-ethyl-5-nitrobenzoyl chloride (CID 160573997) is 4-tert-butylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-ethyl-5-nitrobenzoyl chloride.
What is the SMILES notation for 4-tert-butylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-ethyl-5-nitrobenzoyl chloride?
The canonical SMILES for 4-tert-butylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-ethyl-5-nitrobenzoyl chloride is CCc1cc(S(=O)(=O)C(C)(C)C)c([N+](=O)[O-])cc1C(=O)Cl.CCc1cc(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-ethyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-ethyl-5-nitrobenzoyl chloride?
The InChIKey is RAXHGSZCQBZPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O5S.C13H16ClNO5S/c1-5-8-6-11(24(22,23)14(2,3)4)10(18(20)21)7-9(8)12(19)17-13(15)16;1-5-8-6-11(21(19,20)13(2,3)4)10(15(17)18)7-9(8)12(14)16/h6-7H,5H2,1-4H3,(H4,15,16,17,19);6-7H,5H2,1-4H3.
What are the key properties of 4-tert-butylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-ethyl-5-nitrobenzoyl chloride?
4-tert-butylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-ethyl-5-nitrobenzoyl chloride has a molecular weight of 690.20 g/mol, XLogP of 4.25, 8 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-ethyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-ethyl-5-nitrobenzoyl chloride is sourced from PubChem (CID 160573997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).