3-amino-N-(2,4-dimethylphenyl)-4-(oxan-4-ylmethylamino)-N-pentan-3-ylbenzenesulfonamide

C25H37N3O3S — CID 121414626

IUPAC3-amino-N-(2,4-dimethylphenyl)-4-(oxan-4-ylmethylamino)-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(c1ccc(C)cc1C)S(=O)(=O)c1ccc(NCC2CCOCC2)c(N)c1
InChIInChI=1S/C25H37N3O3S/c1-5-21(6-2)28(25-10-7-18(3)15-19(25)4)32(29,30)22-8-9-24(23(26)16-22)27-17-20-11-13-31-14-12-20/h7-10,15-16,20-21,27H,5-6,11-14,17,26H2,1-4H3
InChIKeyLWTAUHKOFAXVMG-UHFFFAOYSA-N
MW459.66 g/mol
LogP5.11
Rot. Bonds9

About 3-amino-N-(2,4-dimethylphenyl)-4-(oxan-4-ylmethylamino)-N-pentan-3-ylbenzenesulfonamide

3-amino-N-(2,4-dimethylphenyl)-4-(oxan-4-ylmethylamino)-N-pentan-3-ylbenzenesulfonamide (PubChem CID 121414626) has the molecular formula C25H37N3O3S and a molecular weight of 459.66 g/mol. Its IUPAC name is 3-amino-N-(2,4-dimethylphenyl)-4-(oxan-4-ylmethylamino)-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2,4-dimethylphenyl)-4-(oxan-4-ylmethylamino)-N-pentan-3-ylbenzenesulfonamide
PubChem CID121414626
Molecular FormulaC25H37N3O3S
Molecular Weight459.66 g/mol
Exact Mass459.26
IUPAC Name3-amino-N-(2,4-dimethylphenyl)-4-(oxan-4-ylmethylamino)-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(c1ccc(C)cc1C)S(=O)(=O)c1ccc(NCC2CCOCC2)c(N)c1
InChIInChI=1S/C25H37N3O3S/c1-5-21(6-2)28(25-10-7-18(3)15-19(25)4)32(29,30)22-8-9-24(23(26)16-22)27-17-20-11-13-31-14-12-20/h7-10,15-16,20-21,27H,5-6,11-14,17,26H2,1-4H3
InChIKeyLWTAUHKOFAXVMG-UHFFFAOYSA-N
XLogP5.11
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.66
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-N-(cyclopentylmethyl)-4-methylbenzene-1,2-diamine
CID 43370979
3-amino-4-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63725059
2,4-dimethyl-N-(oxolan-3-ylmethyl)aniline
CID 43189804
3-amino-N,N-dimethyl-4-(oxan-4-ylmethylamino)benzamide
CID 82989654
3-amino-N-ethyl-4-(oxan-4-ylmethylamino)benzamide
CID 83000421
1-N-[(4-methylcyclohexyl)methyl]-4-methylsulfonylbenzene-1,2-diamine
CID 63243524
4-[(2-amino-4-methylsulfonylanilino)methyl]cyclohexan-1-ol
CID 106120085
chloromethane;bis(N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide);isocyanomethane
CID 159531527
N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-1-(oxan-4-ylmethyl)indazole-5-sulfonamide
CID 121421719
2-amino-N,N-dimethyl-3-(oxan-4-ylmethylamino)benzenesulfonamide
CID 107116318
4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026
N-[(2,5-dimethylphenyl)methyl]-N-methyl-6-(oxepan-4-ylmethylamino)pyridine-3-sulfonamide
CID 167947596

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2,4-dimethylphenyl)-4-(oxan-4-ylmethylamino)-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(2,4-dimethylphenyl)-4-(oxan-4-ylmethylamino)-N-pentan-3-ylbenzenesulfonamide (CID 121414626) is 3-amino-N-(2,4-dimethylphenyl)-4-(oxan-4-ylmethylamino)-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2,4-dimethylphenyl)-4-(oxan-4-ylmethylamino)-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(2,4-dimethylphenyl)-4-(oxan-4-ylmethylamino)-N-pentan-3-ylbenzenesulfonamide is CCC(CC)N(c1ccc(C)cc1C)S(=O)(=O)c1ccc(NCC2CCOCC2)c(N)c1.
What is the InChIKey of 3-amino-N-(2,4-dimethylphenyl)-4-(oxan-4-ylmethylamino)-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is LWTAUHKOFAXVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3S/c1-5-21(6-2)28(25-10-7-18(3)15-19(25)4)32(29,30)22-8-9-24(23(26)16-22)27-17-20-11-13-31-14-12-20/h7-10,15-16,20-21,27H,5-6,11-14,17,26H2,1-4H3.
What are the key properties of 3-amino-N-(2,4-dimethylphenyl)-4-(oxan-4-ylmethylamino)-N-pentan-3-ylbenzenesulfonamide?
3-amino-N-(2,4-dimethylphenyl)-4-(oxan-4-ylmethylamino)-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 459.66 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,4-dimethylphenyl)-4-(oxan-4-ylmethylamino)-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 121414626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).