N-(4-tert-butylphenyl)-N-methylsulfonylmethanesulfonamide

C12H19NO4S2 — CID 59354795

IUPACN-(4-tert-butylphenyl)-N-methylsulfonylmethanesulfonamide
SMILESCC(C)(C)c1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO4S2/c1-12(2,3)10-6-8-11(9-7-10)13(18(4,14)15)19(5,16)17/h6-9H,1-5H3
InChIKeyXVQJWJDZPNYYEB-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.71
Rot. Bonds3

About N-(4-tert-butylphenyl)-N-methylsulfonylmethanesulfonamide

N-(4-tert-butylphenyl)-N-methylsulfonylmethanesulfonamide (PubChem CID 59354795) has the molecular formula C12H19NO4S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-methylsulfonylmethanesulfonamide
PubChem CID59354795
Molecular FormulaC12H19NO4S2
Molecular Weight305.42 g/mol
Exact Mass305.08
IUPAC NameN-(4-tert-butylphenyl)-N-methylsulfonylmethanesulfonamide
SMILESCC(C)(C)c1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO4S2/c1-12(2,3)10-6-8-11(9-7-10)13(18(4,14)15)19(5,16)17/h6-9H,1-5H3
InChIKeyXVQJWJDZPNYYEB-UHFFFAOYSA-N
XLogP1.71
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-methylsulfonylmethanesulfonamide (CID 59354795) is N-(4-tert-butylphenyl)-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-methylsulfonylmethanesulfonamide is CC(C)(C)c1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-methylsulfonylmethanesulfonamide?
The InChIKey is XVQJWJDZPNYYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S2/c1-12(2,3)10-6-8-11(9-7-10)13(18(4,14)15)19(5,16)17/h6-9H,1-5H3.
What are the key properties of N-(4-tert-butylphenyl)-N-methylsulfonylmethanesulfonamide?
N-(4-tert-butylphenyl)-N-methylsulfonylmethanesulfonamide has a molecular weight of 305.42 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 59354795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).