(2S)-2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid

C24H21F2N3O5S2 — CID 68876149

IUPAC(2S)-2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)Nc3ccc(F)c(F)c3)ccc12)C(=O)O
InChIInChI=1S/C24H21F2N3O5S2/c1-12(2)22(23(30)31)29-36(33,34)15-5-7-17-16-6-3-14(10-20(16)35-21(17)11-15)28-24(32)27-13-4-8-18(25)19(26)9-13/h3-12,22,29H,1-2H3,(H,30,31)(H2,27,28,32)/t22-/m0/s1
InChIKeyUUHWQXMMDQRPII-QFIPXVFZSA-N
MW533.58 g/mol
LogP5.36
Rot. Bonds7

About (2S)-2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 68876149) has the molecular formula C24H21F2N3O5S2 and a molecular weight of 533.58 g/mol. Its IUPAC name is (2S)-2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID68876149
Molecular FormulaC24H21F2N3O5S2
Molecular Weight533.58 g/mol
Exact Mass533.09
IUPAC Name(2S)-2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)Nc3ccc(F)c(F)c3)ccc12)C(=O)O
InChIInChI=1S/C24H21F2N3O5S2/c1-12(2)22(23(30)31)29-36(33,34)15-5-7-17-16-6-3-14(10-20(16)35-21(17)11-15)28-24(32)27-13-4-8-18(25)19(26)9-13/h3-12,22,29H,1-2H3,(H,30,31)(H2,27,28,32)/t22-/m0/s1
InChIKeyUUHWQXMMDQRPII-QFIPXVFZSA-N
XLogP5.36
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68878220
(2S)-2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68878243
(2R)-2-(dibenzothiophen-2-ylsulfonylamino)-3-methylbutanoic acid
CID 45269910
(2S)-3-methyl-2-[[7-[methyl(propan-2-yloxycarbonyl)amino]dibenzothiophen-3-yl]sulfonylamino]butanoic acid
CID 68878239
tert-butyl (2S)-3-methyl-2-[[7-(methylamino)dibenzothiophen-3-yl]sulfonylamino]butanoate
CID 68877307
(2S)-2-[[7-[ethylcarbamoyl(methyl)amino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68877433
(2S)-2-[[8-[[4-(dimethylamino)phenyl]carbamoylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 25067177
(2R)-2-[[3-[(3,4-difluorophenyl)carbamoyl]-4-fluorophenyl]sulfonylamino]propanoic acid
CID 76901469
(2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 79011250
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid
CID 773550
(2S)-3-methyl-2-[[7-(2-oxo-1,3-diazinan-1-yl)dibenzothiophen-3-yl]sulfonylamino]butanoic acid
CID 68878895
(2S)-2-[[8-(6-methoxy-3-pyridinyl)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 25119693

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid (CID 68876149) is (2S)-2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)Nc3ccc(F)c(F)c3)ccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is UUHWQXMMDQRPII-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21F2N3O5S2/c1-12(2)22(23(30)31)29-36(33,34)15-5-7-17-16-6-3-14(10-20(16)35-21(17)11-15)28-24(32)27-13-4-8-18(25)19(26)9-13/h3-12,22,29H,1-2H3,(H,30,31)(H2,27,28,32)/t22-/m0/s1.
What are the key properties of (2S)-2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 533.58 g/mol, XLogP of 5.36, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 68876149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).