N-[3-tert-butylsulfinamoyl-4-[2-[4-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide

C22H26N4O4S3 — CID 137411835

IUPACN-[3-tert-butylsulfinamoyl-4-[2-[4-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cnc(-c3ccc(NS(C)(=O)=O)cc3)s2)c(S(=O)NC(C)(C)C)c1
InChIInChI=1S/C22H26N4O4S3/c1-14(27)24-17-10-11-18(20(12-17)32(28)26-22(2,3)4)19-13-23-21(31-19)15-6-8-16(9-7-15)25-33(5,29)30/h6-13,25-26H,1-5H3,(H,24,27)
InChIKeyVEMMHXHGGCPAKH-UHFFFAOYSA-N
MW506.68 g/mol
LogP4.22
Rot. Bonds7

About N-[3-tert-butylsulfinamoyl-4-[2-[4-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide

N-[3-tert-butylsulfinamoyl-4-[2-[4-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide (PubChem CID 137411835) has the molecular formula C22H26N4O4S3 and a molecular weight of 506.68 g/mol. Its IUPAC name is N-[3-tert-butylsulfinamoyl-4-[2-[4-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-tert-butylsulfinamoyl-4-[2-[4-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
PubChem CID137411835
Molecular FormulaC22H26N4O4S3
Molecular Weight506.68 g/mol
Exact Mass506.11
IUPAC NameN-[3-tert-butylsulfinamoyl-4-[2-[4-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cnc(-c3ccc(NS(C)(=O)=O)cc3)s2)c(S(=O)NC(C)(C)C)c1
InChIInChI=1S/C22H26N4O4S3/c1-14(27)24-17-10-11-18(20(12-17)32(28)26-22(2,3)4)19-13-23-21(31-19)15-6-8-16(9-7-15)25-33(5,29)30/h6-13,25-26H,1-5H3,(H,24,27)
InChIKeyVEMMHXHGGCPAKH-UHFFFAOYSA-N
XLogP4.22
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.68
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(5-bromo-1,3-thiazol-2-yl)-3-tert-butylsulfinamoylphenyl]acetamide
CID 137411851
N-[3-(tert-butylsulfamoyl)-4-[2-[4-(2-methylpropylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
CID 164991736
propan-2-yl 4-[5-(4-acetamido-2-tert-butylsulfinamoylphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 138462624
N-[3-(tert-butylamino)sulfanyl-4-[2-[4-(methylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
CID 137411863
N-[3-[(4-hydroxyphenyl)sulfamoyl]-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
CID 137412023
N-[3-(tert-butylsulfamoyl)-4-[5-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide
CID 137411781
N-[3-(tert-butylsulfamoyl)-4-[5-[4-(methanethioylamino)phenyl]-1,3-thiazol-2-yl]phenyl]acetamide
CID 142516649
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
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
methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropanoate
CID 137412031
N-[3-[2-(dimethylamino)ethylsulfamoyl]-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
CID 137412032
methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoate
CID 137411763

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butylsulfinamoyl-4-[2-[4-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide?
The IUPAC name of N-[3-tert-butylsulfinamoyl-4-[2-[4-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide (CID 137411835) is N-[3-tert-butylsulfinamoyl-4-[2-[4-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-tert-butylsulfinamoyl-4-[2-[4-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide?
The canonical SMILES for N-[3-tert-butylsulfinamoyl-4-[2-[4-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2cnc(-c3ccc(NS(C)(=O)=O)cc3)s2)c(S(=O)NC(C)(C)C)c1.
What is the InChIKey of N-[3-tert-butylsulfinamoyl-4-[2-[4-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide?
The InChIKey is VEMMHXHGGCPAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S3/c1-14(27)24-17-10-11-18(20(12-17)32(28)26-22(2,3)4)19-13-23-21(31-19)15-6-8-16(9-7-15)25-33(5,29)30/h6-13,25-26H,1-5H3,(H,24,27).
What are the key properties of N-[3-tert-butylsulfinamoyl-4-[2-[4-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide?
N-[3-tert-butylsulfinamoyl-4-[2-[4-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide has a molecular weight of 506.68 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butylsulfinamoyl-4-[2-[4-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide is sourced from PubChem (CID 137411835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).