(2S)-2-[[7-[4-[(dimethylamino)methyl]triazol-1-yl]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid

C22H25N5O4S2 — CID 68939223

IUPAC(2S)-2-[[7-[4-[(dimethylamino)methyl]triazol-1-yl]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(-n3cc(CN(C)C)nn3)ccc12)C(=O)O
InChIInChI=1S/C22H25N5O4S2/c1-13(2)21(22(28)29)24-33(30,31)16-6-8-18-17-7-5-15(9-19(17)32-20(18)10-16)27-12-14(23-25-27)11-26(3)4/h5-10,12-13,21,24H,11H2,1-4H3,(H,28,29)/t21-/m0/s1
InChIKeyIHGDPVRQEAPZIT-NRFANRHFSA-N
MW487.61 g/mol
LogP3.08
Rot. Bonds8

About (2S)-2-[[7-[4-[(dimethylamino)methyl]triazol-1-yl]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[[7-[4-[(dimethylamino)methyl]triazol-1-yl]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 68939223) has the molecular formula C22H25N5O4S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is (2S)-2-[[7-[4-[(dimethylamino)methyl]triazol-1-yl]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[7-[4-[(dimethylamino)methyl]triazol-1-yl]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID68939223
Molecular FormulaC22H25N5O4S2
Molecular Weight487.61 g/mol
Exact Mass487.13
IUPAC Name(2S)-2-[[7-[4-[(dimethylamino)methyl]triazol-1-yl]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(-n3cc(CN(C)C)nn3)ccc12)C(=O)O
InChIInChI=1S/C22H25N5O4S2/c1-13(2)21(22(28)29)24-33(30,31)16-6-8-18-17-7-5-15(9-19(17)32-20(18)10-16)27-12-14(23-25-27)11-26(3)4/h5-10,12-13,21,24H,11H2,1-4H3,(H,28,29)/t21-/m0/s1
InChIKeyIHGDPVRQEAPZIT-NRFANRHFSA-N
XLogP3.08
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[7-[4-[(dimethylamino)methyl]triazol-1-yl]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[[7-[4-(hydroxymethyl)triazol-1-yl]dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid
CID 68936576
(2S)-2-[[7-[ethylcarbamoyl(methyl)amino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68877433
(2S)-3-methyl-2-[[7-(2-oxo-1,3-diazinan-1-yl)dibenzothiophen-3-yl]sulfonylamino]butanoic acid
CID 68878895
(2S)-3-methyl-2-[[7-[methyl(propan-2-yloxycarbonyl)amino]dibenzothiophen-3-yl]sulfonylamino]butanoic acid
CID 68878239
(2R)-2-(dibenzothiophen-2-ylsulfonylamino)-3-methylbutanoic acid
CID 45269910
(2S)-2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68878243
(2S)-2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68876149
(2S)-2-[[8-(6-methoxy-3-pyridinyl)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 25119693
(2R)-3-methyl-2-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
CID 10200307
(2R)-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
CID 10269917
(2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 68937714
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-[4-[(dimethylamino)methyl]triazol-1-yl]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[7-[4-[(dimethylamino)methyl]triazol-1-yl]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid (CID 68939223) is (2S)-2-[[7-[4-[(dimethylamino)methyl]triazol-1-yl]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[7-[4-[(dimethylamino)methyl]triazol-1-yl]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[7-[4-[(dimethylamino)methyl]triazol-1-yl]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(-n3cc(CN(C)C)nn3)ccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[7-[4-[(dimethylamino)methyl]triazol-1-yl]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is IHGDPVRQEAPZIT-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25N5O4S2/c1-13(2)21(22(28)29)24-33(30,31)16-6-8-18-17-7-5-15(9-19(17)32-20(18)10-16)27-12-14(23-25-27)11-26(3)4/h5-10,12-13,21,24H,11H2,1-4H3,(H,28,29)/t21-/m0/s1.
What are the key properties of (2S)-2-[[7-[4-[(dimethylamino)methyl]triazol-1-yl]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[7-[4-[(dimethylamino)methyl]triazol-1-yl]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 487.61 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-[4-[(dimethylamino)methyl]triazol-1-yl]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 68939223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).