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

C29H36ClN5O10S2 — CID 157076910

IUPAC4-cyclohexylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-cyclohexylsulfonyl-2-methyl-5-nitrobenzoyl chloride
SMILESCc1cc(S(=O)(=O)C2CCCCC2)c([N+](=O)[O-])cc1C(=O)Cl.Cc1cc(S(=O)(=O)C2CCCCC2)c([N+](=O)[O-])cc1C(=O)N=C(N)N
InChIInChI=1S/C15H20N4O5S.C14H16ClNO5S/c1-9-7-13(25(23,24)10-5-3-2-4-6-10)12(19(21)22)8-11(9)14(20)18-15(16)17;1-9-7-13(12(16(18)19)8-11(9)14(15)17)22(20,21)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3,(H4,16,17,18,20);7-8,10H,2-6H2,1H3
InChIKeyADBPIPWHLMCCGB-UHFFFAOYSA-N
MW714.22 g/mol
LogP4.81
Rot. Bonds8

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

4-cyclohexylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-cyclohexylsulfonyl-2-methyl-5-nitrobenzoyl chloride (PubChem CID 157076910) has the molecular formula C29H36ClN5O10S2 and a molecular weight of 714.22 g/mol. Its IUPAC name is 4-cyclohexylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-cyclohexylsulfonyl-2-methyl-5-nitrobenzoyl chloride.

Molecular Properties

Compound Name4-cyclohexylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-cyclohexylsulfonyl-2-methyl-5-nitrobenzoyl chloride
PubChem CID157076910
Molecular FormulaC29H36ClN5O10S2
Molecular Weight714.22 g/mol
Exact Mass713.16
IUPAC Name4-cyclohexylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-cyclohexylsulfonyl-2-methyl-5-nitrobenzoyl chloride
SMILESCc1cc(S(=O)(=O)C2CCCCC2)c([N+](=O)[O-])cc1C(=O)Cl.Cc1cc(S(=O)(=O)C2CCCCC2)c([N+](=O)[O-])cc1C(=O)N=C(N)N
InChIInChI=1S/C15H20N4O5S.C14H16ClNO5S/c1-9-7-13(25(23,24)10-5-3-2-4-6-10)12(19(21)22)8-11(9)14(20)18-15(16)17;1-9-7-13(12(16(18)19)8-11(9)14(15)17)22(20,21)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3,(H4,16,17,18,20);7-8,10H,2-6H2,1H3
InChIKeyADBPIPWHLMCCGB-UHFFFAOYSA-N
XLogP4.81
TPSA253.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.22
LogP ≤ 54.81
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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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-cyclohexylsulfonyl-2-methyl-5-nitrobenzoyl chloride?
The IUPAC name of 4-cyclohexylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-cyclohexylsulfonyl-2-methyl-5-nitrobenzoyl chloride (CID 157076910) is 4-cyclohexylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-cyclohexylsulfonyl-2-methyl-5-nitrobenzoyl chloride.
What is the SMILES notation for 4-cyclohexylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-cyclohexylsulfonyl-2-methyl-5-nitrobenzoyl chloride?
The canonical SMILES for 4-cyclohexylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-cyclohexylsulfonyl-2-methyl-5-nitrobenzoyl chloride is Cc1cc(S(=O)(=O)C2CCCCC2)c([N+](=O)[O-])cc1C(=O)Cl.Cc1cc(S(=O)(=O)C2CCCCC2)c([N+](=O)[O-])cc1C(=O)N=C(N)N.
What is the InChIKey of 4-cyclohexylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-cyclohexylsulfonyl-2-methyl-5-nitrobenzoyl chloride?
The InChIKey is ADBPIPWHLMCCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O5S.C14H16ClNO5S/c1-9-7-13(25(23,24)10-5-3-2-4-6-10)12(19(21)22)8-11(9)14(20)18-15(16)17;1-9-7-13(12(16(18)19)8-11(9)14(15)17)22(20,21)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3,(H4,16,17,18,20);7-8,10H,2-6H2,1H3.
What are the key properties of 4-cyclohexylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-cyclohexylsulfonyl-2-methyl-5-nitrobenzoyl chloride?
4-cyclohexylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-cyclohexylsulfonyl-2-methyl-5-nitrobenzoyl chloride has a molecular weight of 714.22 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-cyclohexylsulfonyl-2-methyl-5-nitrobenzoyl chloride is sourced from PubChem (CID 157076910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).