4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzenesulfonamide

C17H22N2O4S2 — CID 1378039

IUPAC4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H22N2O4S2/c1-17(2,3)14-6-10-16(11-7-14)25(22,23)19-12-13-4-8-15(9-5-13)24(18,20)21/h4-11,19H,12H2,1-3H3,(H2,18,20,21)
InChIKeyPKWLEKAANYMYQP-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.11
Rot. Bonds5

About 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzenesulfonamide

4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzenesulfonamide (PubChem CID 1378039) has the molecular formula C17H22N2O4S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzenesulfonamide
PubChem CID1378039
Molecular FormulaC17H22N2O4S2
Molecular Weight382.51 g/mol
Exact Mass382.10
IUPAC Name4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H22N2O4S2/c1-17(2,3)14-6-10-16(11-7-14)25(22,23)19-12-13-4-8-15(9-5-13)24(18,20)21/h4-11,19H,12H2,1-3H3,(H2,18,20,21)
InChIKeyPKWLEKAANYMYQP-UHFFFAOYSA-N
XLogP2.11
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Mafenide
CID 3998
p-Toluenesulfonamide, N-benzyl-
CID 95801
Benzenesulfonamide, N-benzyl-
CID 95236
4-methyl-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzenesulfonamide
CID 3731938
N,N'-1,2-Ethanediylbis(4-methylbenzenesulfonamide)
CID 95237
4-fluoro-N-(4-sulfamoylbenzyl)benzenesulfonamide
CID 788811
4-(Benzenesulfonamidomethyl)benzene-1-sulfonamide
CID 724642
4-{2-[(Phenylsulfonyl)amino]ethyl}benzenesulfonamide
CID 2217668
2,4,6-Trimethyl-N-phenethyl-1-benzenesulfonamide
CID 3109779
N-(1-Phenylethyl)benzenesulfonamide
CID 99969
(1S,2S)-(+)-N-p-Tosyl-1,2-diphenylethylenediamine
CID 6612782
4-tert-butyl-N-(4-sulfamoylphenyl)benzene-1-sulfonamide
CID 3683067

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzenesulfonamide (CID 1378039) is 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzenesulfonamide?
The InChIKey is PKWLEKAANYMYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S2/c1-17(2,3)14-6-10-16(11-7-14)25(22,23)19-12-13-4-8-15(9-5-13)24(18,20)21/h4-11,19H,12H2,1-3H3,(H2,18,20,21).
What are the key properties of 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzenesulfonamide?
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzenesulfonamide has a molecular weight of 382.51 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzenesulfonamide is sourced from PubChem (CID 1378039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).