N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide

C28H21F3N6O6S4 — CID 131975661

IUPACN-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide
SMILESNc1ccc(S(=O)(=O)NC(=O)c2csc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)n2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C28H21F3N6O6S4/c29-28(30,31)46(40,41)23-12-16(8-9-19(23)32)47(42,43)36-25(39)21-14-44-27(34-21)37-11-10-15-4-3-5-17(18(15)13-37)24(38)35-26-33-20-6-1-2-7-22(20)45-26/h1-9,12,14H,10-11,13,32H2,(H,36,39)(H,33,35,38)
InChIKeyDUPKREFBBNAVJX-UHFFFAOYSA-N
MW722.77 g/mol
LogP4.56
Rot. Bonds7

About N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide

N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 131975661) has the molecular formula C28H21F3N6O6S4 and a molecular weight of 722.77 g/mol. Its IUPAC name is N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID131975661
Molecular FormulaC28H21F3N6O6S4
Molecular Weight722.77 g/mol
Exact Mass722.04
IUPAC NameN-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide
SMILESNc1ccc(S(=O)(=O)NC(=O)c2csc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)n2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C28H21F3N6O6S4/c29-28(30,31)46(40,41)23-12-16(8-9-19(23)32)47(42,43)36-25(39)21-14-44-27(34-21)37-11-10-15-4-3-5-17(18(15)13-37)24(38)35-26-33-20-6-1-2-7-22(20)45-26/h1-9,12,14H,10-11,13,32H2,(H,36,39)(H,33,35,38)
InChIKeyDUPKREFBBNAVJX-UHFFFAOYSA-N
XLogP4.56
TPSA181.52 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.77
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide (CID 131975661) is N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide is Nc1ccc(S(=O)(=O)NC(=O)c2csc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)n2)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is DUPKREFBBNAVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N6O6S4/c29-28(30,31)46(40,41)23-12-16(8-9-19(23)32)47(42,43)36-25(39)21-14-44-27(34-21)37-11-10-15-4-3-5-17(18(15)13-37)24(38)35-26-33-20-6-1-2-7-22(20)45-26/h1-9,12,14H,10-11,13,32H2,(H,36,39)(H,33,35,38).
What are the key properties of N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 722.77 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 131975661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).