N-tert-butyl-5-ethenyl-2-[2-[4-(methylamino)phenyl]-1,3-thiazol-5-yl]benzenesulfonamide

C22H25N3O2S2 — CID 142516661

IUPACN-tert-butyl-5-ethenyl-2-[2-[4-(methylamino)phenyl]-1,3-thiazol-5-yl]benzenesulfonamide
SMILESC=Cc1ccc(-c2cnc(-c3ccc(NC)cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C22H25N3O2S2/c1-6-15-7-12-18(20(13-15)29(26,27)25-22(2,3)4)19-14-24-21(28-19)16-8-10-17(23-5)11-9-16/h6-14,23,25H,1H2,2-5H3
InChIKeyTZCOGORGXJYVSO-UHFFFAOYSA-N
MW427.60 g/mol
LogP5.24
Rot. Bonds6

About N-tert-butyl-5-ethenyl-2-[2-[4-(methylamino)phenyl]-1,3-thiazol-5-yl]benzenesulfonamide

N-tert-butyl-5-ethenyl-2-[2-[4-(methylamino)phenyl]-1,3-thiazol-5-yl]benzenesulfonamide (PubChem CID 142516661) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is N-tert-butyl-5-ethenyl-2-[2-[4-(methylamino)phenyl]-1,3-thiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-ethenyl-2-[2-[4-(methylamino)phenyl]-1,3-thiazol-5-yl]benzenesulfonamide
PubChem CID142516661
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC NameN-tert-butyl-5-ethenyl-2-[2-[4-(methylamino)phenyl]-1,3-thiazol-5-yl]benzenesulfonamide
SMILESC=Cc1ccc(-c2cnc(-c3ccc(NC)cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C22H25N3O2S2/c1-6-15-7-12-18(20(13-15)29(26,27)25-22(2,3)4)19-14-24-21(28-19)16-8-10-17(23-5)11-9-16/h6-14,23,25H,1H2,2-5H3
InChIKeyTZCOGORGXJYVSO-UHFFFAOYSA-N
XLogP5.24
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.60
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(tert-butylsulfamoyl)-4-[2-[4-(2-methylpropylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
CID 164991736
N-tert-butyl-5-[(1-methylimidazol-2-yl)amino]-2-[2-(4-methylphenyl)-1,3-thiazol-5-yl]benzenesulfonamide
CID 164973464
ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate
CID 137411912
5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide
CID 137408563
(4-nitrophenyl) N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate
CID 142516803
N-[3-(tert-butylamino)sulfanyl-4-[2-[4-(methylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
CID 137411863
N-[3-(tert-butylsulfamoyl)-4-[5-[4-(methanethioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide
CID 142516649
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
N-[3-(tert-butylsulfamoyl)-4-[2-[4-(5,5-dimethyl-1,3-oxazolidin-3-yl)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
CID 146539334
2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-N-tert-butyl-5-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 137408568
ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate
CID 137411908
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(phenylmethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 137411872

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-ethenyl-2-[2-[4-(methylamino)phenyl]-1,3-thiazol-5-yl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-5-ethenyl-2-[2-[4-(methylamino)phenyl]-1,3-thiazol-5-yl]benzenesulfonamide (CID 142516661) is N-tert-butyl-5-ethenyl-2-[2-[4-(methylamino)phenyl]-1,3-thiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-5-ethenyl-2-[2-[4-(methylamino)phenyl]-1,3-thiazol-5-yl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-5-ethenyl-2-[2-[4-(methylamino)phenyl]-1,3-thiazol-5-yl]benzenesulfonamide is C=Cc1ccc(-c2cnc(-c3ccc(NC)cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-5-ethenyl-2-[2-[4-(methylamino)phenyl]-1,3-thiazol-5-yl]benzenesulfonamide?
The InChIKey is TZCOGORGXJYVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-6-15-7-12-18(20(13-15)29(26,27)25-22(2,3)4)19-14-24-21(28-19)16-8-10-17(23-5)11-9-16/h6-14,23,25H,1H2,2-5H3.
What are the key properties of N-tert-butyl-5-ethenyl-2-[2-[4-(methylamino)phenyl]-1,3-thiazol-5-yl]benzenesulfonamide?
N-tert-butyl-5-ethenyl-2-[2-[4-(methylamino)phenyl]-1,3-thiazol-5-yl]benzenesulfonamide has a molecular weight of 427.60 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-ethenyl-2-[2-[4-(methylamino)phenyl]-1,3-thiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 142516661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).