N-(2,4-dimethylphenyl)-4-[(1-methoxycyclobutyl)methylamino]-3-nitrobenzenesulfonamide

C20H25N3O5S — CID 133459908

IUPACN-(2,4-dimethylphenyl)-4-[(1-methoxycyclobutyl)methylamino]-3-nitrobenzenesulfonamide
SMILESCOC1(CNc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])CCC1
InChIInChI=1S/C20H25N3O5S/c1-14-5-7-17(15(2)11-14)22-29(26,27)16-6-8-18(19(12-16)23(24)25)21-13-20(28-3)9-4-10-20/h5-8,11-12,21-22H,4,9-10,13H2,1-3H3
InChIKeyACOQAUWWTRYHDC-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.99
Rot. Bonds8

About N-(2,4-dimethylphenyl)-4-[(1-methoxycyclobutyl)methylamino]-3-nitrobenzenesulfonamide

N-(2,4-dimethylphenyl)-4-[(1-methoxycyclobutyl)methylamino]-3-nitrobenzenesulfonamide (PubChem CID 133459908) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-[(1-methoxycyclobutyl)methylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-4-[(1-methoxycyclobutyl)methylamino]-3-nitrobenzenesulfonamide
PubChem CID133459908
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC NameN-(2,4-dimethylphenyl)-4-[(1-methoxycyclobutyl)methylamino]-3-nitrobenzenesulfonamide
SMILESCOC1(CNc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])CCC1
InChIInChI=1S/C20H25N3O5S/c1-14-5-7-17(15(2)11-14)22-29(26,27)16-6-8-18(19(12-16)23(24)25)21-13-20(28-3)9-4-10-20/h5-8,11-12,21-22H,4,9-10,13H2,1-3H3
InChIKeyACOQAUWWTRYHDC-UHFFFAOYSA-N
XLogP3.99
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[(1-methoxycyclobutyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 133459971
N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 55680961
N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 24679825
N-(2,4-dimethylphenyl)-4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 133406251
N-[(1-methoxycyclobutyl)methyl]-3-methyl-2-nitroaniline
CID 102605283
5-fluoro-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline
CID 107302364
N-(2,4-dimethylphenyl)-3-nitro-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzenesulfonamide
CID 55735218
N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methyl-2-nitroaniline
CID 105419043
N-[(1-methoxycyclobutyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 103989729
N-(2,4-dimethylphenyl)-3-nitro-4-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4007800
N-(2,4-dimethylphenyl)-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzenesulfonamide
CID 52736259
N-[(1-methoxycyclobutyl)methyl]-5-nitroquinolin-8-amine
CID 103989717

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-4-[(1-methoxycyclobutyl)methylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2,4-dimethylphenyl)-4-[(1-methoxycyclobutyl)methylamino]-3-nitrobenzenesulfonamide (CID 133459908) is N-(2,4-dimethylphenyl)-4-[(1-methoxycyclobutyl)methylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-4-[(1-methoxycyclobutyl)methylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-4-[(1-methoxycyclobutyl)methylamino]-3-nitrobenzenesulfonamide is COC1(CNc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])CCC1.
What is the InChIKey of N-(2,4-dimethylphenyl)-4-[(1-methoxycyclobutyl)methylamino]-3-nitrobenzenesulfonamide?
The InChIKey is ACOQAUWWTRYHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-14-5-7-17(15(2)11-14)22-29(26,27)16-6-8-18(19(12-16)23(24)25)21-13-20(28-3)9-4-10-20/h5-8,11-12,21-22H,4,9-10,13H2,1-3H3.
What are the key properties of N-(2,4-dimethylphenyl)-4-[(1-methoxycyclobutyl)methylamino]-3-nitrobenzenesulfonamide?
N-(2,4-dimethylphenyl)-4-[(1-methoxycyclobutyl)methylamino]-3-nitrobenzenesulfonamide has a molecular weight of 419.50 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-4-[(1-methoxycyclobutyl)methylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133459908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).