N-[3-(4-tert-butylbenzoyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide

C24H24N2O5S — CID 92676130

IUPACN-[3-(4-tert-butylbenzoyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H24N2O5S/c1-16-8-13-21(15-22(16)26(28)29)32(30,31)25-20-7-5-6-18(14-20)23(27)17-9-11-19(12-10-17)24(2,3)4/h5-15,25H,1-4H3
InChIKeyPJHPDIXDQDZSBQ-UHFFFAOYSA-N
MW452.53 g/mol
LogP5.23
Rot. Bonds6

About N-[3-(4-tert-butylbenzoyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide

N-[3-(4-tert-butylbenzoyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 92676130) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is N-[3-(4-tert-butylbenzoyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-tert-butylbenzoyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID92676130
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC NameN-[3-(4-tert-butylbenzoyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H24N2O5S/c1-16-8-13-21(15-22(16)26(28)29)32(30,31)25-20-7-5-6-18(14-20)23(27)17-9-11-19(12-10-17)24(2,3)4/h5-15,25H,1-4H3
InChIKeyPJHPDIXDQDZSBQ-UHFFFAOYSA-N
XLogP5.23
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(3-acetylphenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 2929512
N-[3-(4-tert-butylbenzoyl)phenyl]-4-chlorobenzenesulfonamide
CID 92682052
4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-(3-methylphenyl)benzamide
CID 26537691
N-[3-(4-tert-butylbenzoyl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 99954228
3-[(4-tert-butylphenyl)sulfonylamino]benzoate
CID 7720201
3-[(4-fluoro-3-nitrophenyl)sulfonylamino]benzoic acid
CID 45407612
N-[3-(4-tert-butylbenzoyl)phenyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 43885864
N-(4-methyl-3-nitrophenyl)-4-(phenylsulfamoyl)benzamide
CID 26576093
4-(benzenesulfonamido)-N-[3-(4-tert-butylbenzoyl)phenyl]benzamide
CID 92676676
3-[(4-tert-butylphenyl)sulfonylamino]-N-methylbenzamide
CID 31580711
3,4-dimethyl-N-(4-methyl-3-nitrophenyl)benzenesulfonamide
CID 22775051
4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-piperidin-1-ylbenzamide
CID 9271650

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-tert-butylbenzoyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[3-(4-tert-butylbenzoyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide (CID 92676130) is N-[3-(4-tert-butylbenzoyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-(4-tert-butylbenzoyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-(4-tert-butylbenzoyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-(4-tert-butylbenzoyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is PJHPDIXDQDZSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-16-8-13-21(15-22(16)26(28)29)32(30,31)25-20-7-5-6-18(14-20)23(27)17-9-11-19(12-10-17)24(2,3)4/h5-15,25H,1-4H3.
What are the key properties of N-[3-(4-tert-butylbenzoyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide?
N-[3-(4-tert-butylbenzoyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 452.53 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-tert-butylbenzoyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 92676130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).