2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-5-(3-benzyl-2-oxoimidazolidin-1-yl)-N-tert-butylbenzenesulfonamide

C29H31N5O3S2 — CID 137408606

IUPAC2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-5-(3-benzyl-2-oxoimidazolidin-1-yl)-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cc(N2CCN(Cc3ccccc3)C2=O)ccc1-c1cnc(-c2ccc(N)cc2)s1
InChIInChI=1S/C29H31N5O3S2/c1-29(2,3)32-39(36,37)26-17-23(34-16-15-33(28(34)35)19-20-7-5-4-6-8-20)13-14-24(26)25-18-31-27(38-25)21-9-11-22(30)12-10-21/h4-14,17-18,32H,15-16,19,30H2,1-3H3
InChIKeyVLQZEIFNWNBBEG-UHFFFAOYSA-N
MW561.73 g/mol
LogP5.58
Rot. Bonds7

About 2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-5-(3-benzyl-2-oxoimidazolidin-1-yl)-N-tert-butylbenzenesulfonamide

2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-5-(3-benzyl-2-oxoimidazolidin-1-yl)-N-tert-butylbenzenesulfonamide (PubChem CID 137408606) has the molecular formula C29H31N5O3S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-5-(3-benzyl-2-oxoimidazolidin-1-yl)-N-tert-butylbenzenesulfonamide.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-5-(3-benzyl-2-oxoimidazolidin-1-yl)-N-tert-butylbenzenesulfonamide
PubChem CID137408606
Molecular FormulaC29H31N5O3S2
Molecular Weight561.73 g/mol
Exact Mass561.19
IUPAC Name2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-5-(3-benzyl-2-oxoimidazolidin-1-yl)-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cc(N2CCN(Cc3ccccc3)C2=O)ccc1-c1cnc(-c2ccc(N)cc2)s1
InChIInChI=1S/C29H31N5O3S2/c1-29(2,3)32-39(36,37)26-17-23(34-16-15-33(28(34)35)19-20-7-5-4-6-8-20)13-14-24(26)25-18-31-27(38-25)21-9-11-22(30)12-10-21/h4-14,17-18,32H,15-16,19,30H2,1-3H3
InChIKeyVLQZEIFNWNBBEG-UHFFFAOYSA-N
XLogP5.58
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-5-(3-benzyl-2-oxoimidazolidin-1-yl)-N-tert-butylbenzenesulfonamide?
The IUPAC name of 2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-5-(3-benzyl-2-oxoimidazolidin-1-yl)-N-tert-butylbenzenesulfonamide (CID 137408606) is 2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-5-(3-benzyl-2-oxoimidazolidin-1-yl)-N-tert-butylbenzenesulfonamide.
What is the SMILES notation for 2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-5-(3-benzyl-2-oxoimidazolidin-1-yl)-N-tert-butylbenzenesulfonamide?
The canonical SMILES for 2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-5-(3-benzyl-2-oxoimidazolidin-1-yl)-N-tert-butylbenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1cc(N2CCN(Cc3ccccc3)C2=O)ccc1-c1cnc(-c2ccc(N)cc2)s1.
What is the InChIKey of 2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-5-(3-benzyl-2-oxoimidazolidin-1-yl)-N-tert-butylbenzenesulfonamide?
The InChIKey is VLQZEIFNWNBBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3S2/c1-29(2,3)32-39(36,37)26-17-23(34-16-15-33(28(34)35)19-20-7-5-4-6-8-20)13-14-24(26)25-18-31-27(38-25)21-9-11-22(30)12-10-21/h4-14,17-18,32H,15-16,19,30H2,1-3H3.
What are the key properties of 2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-5-(3-benzyl-2-oxoimidazolidin-1-yl)-N-tert-butylbenzenesulfonamide?
2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-5-(3-benzyl-2-oxoimidazolidin-1-yl)-N-tert-butylbenzenesulfonamide has a molecular weight of 561.73 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-5-(3-benzyl-2-oxoimidazolidin-1-yl)-N-tert-butylbenzenesulfonamide is sourced from PubChem (CID 137408606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).