N-[4-(2-adamantyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide

C23H26N2O4S — CID 126172574

IUPACN-[4-(2-adamantyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C3C4CC5CC(C4)CC3C5)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H26N2O4S/c1-14-2-7-21(13-22(14)25(26)27)30(28,29)24-20-5-3-17(4-6-20)23-18-9-15-8-16(11-18)12-19(23)10-15/h2-7,13,15-16,18-19,23-24H,8-12H2,1H3
InChIKeyCVAOLJRZCGRMBJ-UHFFFAOYSA-N
MW426.54 g/mol
LogP5.24
Rot. Bonds5

About N-[4-(2-adamantyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide

N-[4-(2-adamantyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 126172574) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[4-(2-adamantyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-adamantyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID126172574
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC NameN-[4-(2-adamantyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C3C4CC5CC(C4)CC3C5)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H26N2O4S/c1-14-2-7-21(13-22(14)25(26)27)30(28,29)24-20-5-3-17(4-6-20)23-18-9-15-8-16(11-18)12-19(23)10-15/h2-7,13,15-16,18-19,23-24H,8-12H2,1H3
InChIKeyCVAOLJRZCGRMBJ-UHFFFAOYSA-N
XLogP5.24
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethyl-N-(4-methyl-3-nitrophenyl)benzenesulfonamide
CID 22775051
N-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 4876032
N-(4-fluoro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 7939121
4-methyl-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 7938995
4-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 26978988
propan-2-yl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate
CID 4824355
N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide
CID 2947742
N-(2-iodophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 563423
4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-piperidin-1-ylbenzamide
CID 9271650
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
2-hydroxy-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid
CID 5035463
N-(3-acetylphenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 2929512

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-adamantyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[4-(2-adamantyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide (CID 126172574) is N-[4-(2-adamantyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-(2-adamantyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-(2-adamantyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(C3C4CC5CC(C4)CC3C5)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(2-adamantyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is CVAOLJRZCGRMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-14-2-7-21(13-22(14)25(26)27)30(28,29)24-20-5-3-17(4-6-20)23-18-9-15-8-16(11-18)12-19(23)10-15/h2-7,13,15-16,18-19,23-24H,8-12H2,1H3.
What are the key properties of N-[4-(2-adamantyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide?
N-[4-(2-adamantyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 426.54 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-adamantyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 126172574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).