[(4S)-4-amino-2-[1,1-dihydroxy-7-(methanesulfonamido)-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-(3,3-dimethylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate

C26H29F3N4O7S2 — CID 68843012

IUPAC[(4S)-4-amino-2-[1,1-dihydroxy-7-(methanesulfonamido)-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-(3,3-dimethylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate
SMILESCC(C)(C)CC[C@@]1(N)C(=O)C(C2=NS(O)(O)c3cc(NS(C)(=O)=O)ccc3N2)=C(OC(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C26H29F3N4O7S2/c1-24(2,3)11-12-25(30)16-8-6-5-7-15(16)20(40-23(35)26(27,28)29)19(21(25)34)22-31-17-10-9-14(32-41(4,36)37)13-18(17)42(38,39)33-22/h5-10,13,32,38-39H,11-12,30H2,1-4H3,(H,31,33)/t25-/m0/s1
InChIKeyKWJCIHLREHLLFO-VWLOTQADSA-N
MW630.67 g/mol
LogP4.99
Rot. Bonds6

About [(4S)-4-amino-2-[1,1-dihydroxy-7-(methanesulfonamido)-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-(3,3-dimethylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate

[(4S)-4-amino-2-[1,1-dihydroxy-7-(methanesulfonamido)-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-(3,3-dimethylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate (PubChem CID 68843012) has the molecular formula C26H29F3N4O7S2 and a molecular weight of 630.67 g/mol. Its IUPAC name is [(4S)-4-amino-2-[1,1-dihydroxy-7-(methanesulfonamido)-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-(3,3-dimethylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(4S)-4-amino-2-[1,1-dihydroxy-7-(methanesulfonamido)-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-(3,3-dimethylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate
PubChem CID68843012
Molecular FormulaC26H29F3N4O7S2
Molecular Weight630.67 g/mol
Exact Mass630.14
IUPAC Name[(4S)-4-amino-2-[1,1-dihydroxy-7-(methanesulfonamido)-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-(3,3-dimethylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate
SMILESCC(C)(C)CC[C@@]1(N)C(=O)C(C2=NS(O)(O)c3cc(NS(C)(=O)=O)ccc3N2)=C(OC(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C26H29F3N4O7S2/c1-24(2,3)11-12-25(30)16-8-6-5-7-15(16)20(40-23(35)26(27,28)29)19(21(25)34)22-31-17-10-9-14(32-41(4,36)37)13-18(17)42(38,39)33-22/h5-10,13,32,38-39H,11-12,30H2,1-4H3,(H,31,33)/t25-/m0/s1
InChIKeyKWJCIHLREHLLFO-VWLOTQADSA-N
XLogP4.99
TPSA180.41 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.67
LogP ≤ 54.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [(4S)-4-amino-2-[1,1-dihydroxy-7-(methanesulfonamido)-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-(3,3-dimethylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-amino-2-[1,1-dihydroxy-7-(methanesulfonamido)-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-(3,3-dimethylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(4S)-4-amino-2-[1,1-dihydroxy-7-(methanesulfonamido)-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-(3,3-dimethylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate (CID 68843012) is [(4S)-4-amino-2-[1,1-dihydroxy-7-(methanesulfonamido)-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-(3,3-dimethylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(4S)-4-amino-2-[1,1-dihydroxy-7-(methanesulfonamido)-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-(3,3-dimethylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(4S)-4-amino-2-[1,1-dihydroxy-7-(methanesulfonamido)-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-(3,3-dimethylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate is CC(C)(C)CC[C@@]1(N)C(=O)C(C2=NS(O)(O)c3cc(NS(C)(=O)=O)ccc3N2)=C(OC(=O)C(F)(F)F)c2ccccc21.
What is the InChIKey of [(4S)-4-amino-2-[1,1-dihydroxy-7-(methanesulfonamido)-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-(3,3-dimethylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is KWJCIHLREHLLFO-VWLOTQADSA-N. The full InChI is InChI=1S/C26H29F3N4O7S2/c1-24(2,3)11-12-25(30)16-8-6-5-7-15(16)20(40-23(35)26(27,28)29)19(21(25)34)22-31-17-10-9-14(32-41(4,36)37)13-18(17)42(38,39)33-22/h5-10,13,32,38-39H,11-12,30H2,1-4H3,(H,31,33)/t25-/m0/s1.
What are the key properties of [(4S)-4-amino-2-[1,1-dihydroxy-7-(methanesulfonamido)-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-(3,3-dimethylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate?
[(4S)-4-amino-2-[1,1-dihydroxy-7-(methanesulfonamido)-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-(3,3-dimethylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 630.67 g/mol, XLogP of 4.99, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-amino-2-[1,1-dihydroxy-7-(methanesulfonamido)-4H-1λ4,2,4-benzothiadiazin-3-yl]-4-(3,3-dimethylbutyl)-3-oxonaphthalen-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68843012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).