(2S)-2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid

C26H25N3O7S2 — CID 68878243

IUPAC(2S)-2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)Nc3ccc4c(c3)OCCO4)ccc12)C(=O)O
InChIInChI=1S/C26H25N3O7S2/c1-14(2)24(25(30)31)29-38(33,34)17-5-7-19-18-6-3-16(12-22(18)37-23(19)13-17)28-26(32)27-15-4-8-20-21(11-15)36-10-9-35-20/h3-8,11-14,24,29H,9-10H2,1-2H3,(H,30,31)(H2,27,28,32)/t24-/m0/s1
InChIKeyQMTHUOHQELWRBC-DEOSSOPVSA-N
MW555.63 g/mol
LogP4.86
Rot. Bonds7

About (2S)-2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 68878243) has the molecular formula C26H25N3O7S2 and a molecular weight of 555.63 g/mol. Its IUPAC name is (2S)-2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID68878243
Molecular FormulaC26H25N3O7S2
Molecular Weight555.63 g/mol
Exact Mass555.11
IUPAC Name(2S)-2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)Nc3ccc4c(c3)OCCO4)ccc12)C(=O)O
InChIInChI=1S/C26H25N3O7S2/c1-14(2)24(25(30)31)29-38(33,34)17-5-7-19-18-6-3-16(12-22(18)37-23(19)13-17)28-26(32)27-15-4-8-20-21(11-15)36-10-9-35-20/h3-8,11-14,24,29H,9-10H2,1-2H3,(H,30,31)(H2,27,28,32)/t24-/m0/s1
InChIKeyQMTHUOHQELWRBC-DEOSSOPVSA-N
XLogP4.86
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.63
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

(2S)-2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68876149
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
CID 35808455
(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 41295496
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 3890124
(2S)-2-[[8-[[4-(dimethylamino)phenyl]carbamoylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 25067177
(2S)-3-methyl-2-[[7-[methyl(propan-2-yloxycarbonyl)amino]dibenzothiophen-3-yl]sulfonylamino]butanoic acid
CID 68878239
(2R)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2462966
(2S)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2462964
2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68878220
(2S)-2-[[7-[ethylcarbamoyl(methyl)amino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68877433
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 7127753
(2R)-2-(dibenzothiophen-2-ylsulfonylamino)-3-methylbutanoic acid
CID 45269910

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid (CID 68878243) is (2S)-2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)Nc3ccc4c(c3)OCCO4)ccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is QMTHUOHQELWRBC-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25N3O7S2/c1-14(2)24(25(30)31)29-38(33,34)17-5-7-19-18-6-3-16(12-22(18)37-23(19)13-17)28-26(32)27-15-4-8-20-21(11-15)36-10-9-35-20/h3-8,11-14,24,29H,9-10H2,1-2H3,(H,30,31)(H2,27,28,32)/t24-/m0/s1.
What are the key properties of (2S)-2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 555.63 g/mol, XLogP of 4.86, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 68878243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).