4-methyl-3-nitro-N-[(4-propylcyclohexylidene)amino]benzenesulfonamide

C16H23N3O4S — CID 4623128

IUPAC4-methyl-3-nitro-N-[(4-propylcyclohexylidene)amino]benzenesulfonamide
SMILESCCCC1CCC(=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H23N3O4S/c1-3-4-13-6-8-14(9-7-13)17-18-24(22,23)15-10-5-12(2)16(11-15)19(20)21/h5,10-11,13,18H,3-4,6-9H2,1-2H3/b17-14-
InChIKeyJRPBZWZJYRPLCT-VKAVYKQESA-N
MW353.44 g/mol
LogP3.53
Rot. Bonds6

About 4-methyl-3-nitro-N-[(4-propylcyclohexylidene)amino]benzenesulfonamide

4-methyl-3-nitro-N-[(4-propylcyclohexylidene)amino]benzenesulfonamide (PubChem CID 4623128) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[(4-propylcyclohexylidene)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[(4-propylcyclohexylidene)amino]benzenesulfonamide
PubChem CID4623128
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name4-methyl-3-nitro-N-[(4-propylcyclohexylidene)amino]benzenesulfonamide
SMILESCCCC1CCC(=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H23N3O4S/c1-3-4-13-6-8-14(9-7-13)17-18-24(22,23)15-10-5-12(2)16(11-15)19(20)21/h5,10-11,13,18H,3-4,6-9H2,1-2H3/b17-14-
InChIKeyJRPBZWZJYRPLCT-VKAVYKQESA-N
XLogP3.53
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-methyl-3-nitro-N-[(4-propylcyclohexylidene)amino]benzenesulfonamide?
The IUPAC name of 4-methyl-3-nitro-N-[(4-propylcyclohexylidene)amino]benzenesulfonamide (CID 4623128) is 4-methyl-3-nitro-N-[(4-propylcyclohexylidene)amino]benzenesulfonamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[(4-propylcyclohexylidene)amino]benzenesulfonamide?
The canonical SMILES for 4-methyl-3-nitro-N-[(4-propylcyclohexylidene)amino]benzenesulfonamide is CCCC1CCC(=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-methyl-3-nitro-N-[(4-propylcyclohexylidene)amino]benzenesulfonamide?
The InChIKey is JRPBZWZJYRPLCT-VKAVYKQESA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-3-4-13-6-8-14(9-7-13)17-18-24(22,23)15-10-5-12(2)16(11-15)19(20)21/h5,10-11,13,18H,3-4,6-9H2,1-2H3/b17-14-.
What are the key properties of 4-methyl-3-nitro-N-[(4-propylcyclohexylidene)amino]benzenesulfonamide?
4-methyl-3-nitro-N-[(4-propylcyclohexylidene)amino]benzenesulfonamide has a molecular weight of 353.44 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[(4-propylcyclohexylidene)amino]benzenesulfonamide is sourced from PubChem (CID 4623128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).