N-tert-butyl-2,4-dimethyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzenesulfonamide

C20H28N2O4S2 — CID 2920967

IUPACN-tert-butyl-2,4-dimethyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)NC(C)(C)C)c2C)cc1
InChIInChI=1S/C20H28N2O4S2/c1-14-8-11-17(12-9-14)28(25,26)22(7)19-15(2)10-13-18(16(19)3)27(23,24)21-20(4,5)6/h8-13,21H,1-7H3
InChIKeyNSGUAKINHHSWMG-UHFFFAOYSA-N
MW424.59 g/mol
LogP3.51
Rot. Bonds5

About N-tert-butyl-2,4-dimethyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzenesulfonamide

N-tert-butyl-2,4-dimethyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzenesulfonamide (PubChem CID 2920967) has the molecular formula C20H28N2O4S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is N-tert-butyl-2,4-dimethyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2,4-dimethyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzenesulfonamide
PubChem CID2920967
Molecular FormulaC20H28N2O4S2
Molecular Weight424.59 g/mol
Exact Mass424.15
IUPAC NameN-tert-butyl-2,4-dimethyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)NC(C)(C)C)c2C)cc1
InChIInChI=1S/C20H28N2O4S2/c1-14-8-11-17(12-9-14)28(25,26)22(7)19-15(2)10-13-18(16(19)3)27(23,24)21-20(4,5)6/h8-13,21H,1-7H3
InChIKeyNSGUAKINHHSWMG-UHFFFAOYSA-N
XLogP3.51
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2,4-dimethyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzenesulfonamide?
The IUPAC name of N-tert-butyl-2,4-dimethyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzenesulfonamide (CID 2920967) is N-tert-butyl-2,4-dimethyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2,4-dimethyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2,4-dimethyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)NC(C)(C)C)c2C)cc1.
What is the InChIKey of N-tert-butyl-2,4-dimethyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzenesulfonamide?
The InChIKey is NSGUAKINHHSWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S2/c1-14-8-11-17(12-9-14)28(25,26)22(7)19-15(2)10-13-18(16(19)3)27(23,24)21-20(4,5)6/h8-13,21H,1-7H3.
What are the key properties of N-tert-butyl-2,4-dimethyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzenesulfonamide?
N-tert-butyl-2,4-dimethyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzenesulfonamide has a molecular weight of 424.59 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2,4-dimethyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 2920967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).