5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide

C19H20N4O4S2 — CID 137408563

IUPAC5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cc(N)ccc1-c1cnc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C19H20N4O4S2/c1-19(2,3)22-29(26,27)17-10-13(20)6-9-15(17)16-11-21-18(28-16)12-4-7-14(8-5-12)23(24)25/h4-11,22H,20H2,1-3H3
InChIKeyHJHBOFBUGXINAB-UHFFFAOYSA-N
MW432.53 g/mol
LogP4.04
Rot. Bonds5

About 5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide

5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide (PubChem CID 137408563) has the molecular formula C19H20N4O4S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide
PubChem CID137408563
Molecular FormulaC19H20N4O4S2
Molecular Weight432.53 g/mol
Exact Mass432.09
IUPAC Name5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cc(N)ccc1-c1cnc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C19H20N4O4S2/c1-19(2,3)22-29(26,27)17-10-13(20)6-9-15(17)16-11-21-18(28-16)12-4-7-14(8-5-12)23(24)25/h4-11,22H,20H2,1-3H3
InChIKeyHJHBOFBUGXINAB-UHFFFAOYSA-N
XLogP4.04
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate
CID 142516803
ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate
CID 137411912
2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-N-tert-butyl-5-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 137408568
5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide;ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate;ethyl carbonochloridate;2-isothiocyanatopropane
CID 160798122
3-(aminomethyl)aniline;propan-2-yl N-[4-[5-[4-[(3-aminophenyl)methylcarbamoylamino]-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 157379089
3-benzyl-1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-1-methylurea;3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-1-methylurea;5-bromo-2-(4-nitrophenyl)-1,3-thiazole;methane
CID 158803821
N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]acetamide;4-(5-bromo-1,3-thiazol-2-yl)aniline;N-[3-(tert-butylsulfamoyl)-4-methylphenyl]acetamide;methane
CID 158354690
1-benzyl-3-[3-(tert-butylsulfamoyl)-4-methylphenyl]-1,3-dimethylurea;1-benzyl-3-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-1,3-dimethylurea;5-bromo-2-(4-nitrophenyl)-1,3-thiazole;methane
CID 160801075
2-amino-N-tert-butyl-5-nitrobenzenesulfonamide
CID 62148445
2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-5-(3-benzyl-2-oxoimidazolidin-1-yl)-N-tert-butylbenzenesulfonamide
CID 137408606
(4-nitrophenyl) carbonochloridate;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate
CID 162067569
N-[3-(tert-butylsulfamoyl)-4-[2-[4-(2-methylpropylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
CID 164991736

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide?
The IUPAC name of 5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide (CID 137408563) is 5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide?
The canonical SMILES for 5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1cc(N)ccc1-c1cnc(-c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide?
The InChIKey is HJHBOFBUGXINAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S2/c1-19(2,3)22-29(26,27)17-10-13(20)6-9-15(17)16-11-21-18(28-16)12-4-7-14(8-5-12)23(24)25/h4-11,22H,20H2,1-3H3.
What are the key properties of 5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide?
5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide has a molecular weight of 432.53 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 137408563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).