tert-butyl (2S)-3-methyl-2-[[7-(methylamino)dibenzothiophen-3-yl]sulfonylamino]butanoate

C22H28N2O4S2 — CID 68877307

IUPACtert-butyl (2S)-3-methyl-2-[[7-(methylamino)dibenzothiophen-3-yl]sulfonylamino]butanoate
SMILESCNc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)ccc12
InChIInChI=1S/C22H28N2O4S2/c1-13(2)20(21(25)28-22(3,4)5)24-30(26,27)15-8-10-17-16-9-7-14(23-6)11-18(16)29-19(17)12-15/h7-13,20,23-24H,1-6H3/t20-/m0/s1
InChIKeyWKCLLNZRIGQWPK-FQEVSTJZSA-N
MW448.61 g/mol
LogP4.74
Rot. Bonds6

About tert-butyl (2S)-3-methyl-2-[[7-(methylamino)dibenzothiophen-3-yl]sulfonylamino]butanoate

tert-butyl (2S)-3-methyl-2-[[7-(methylamino)dibenzothiophen-3-yl]sulfonylamino]butanoate (PubChem CID 68877307) has the molecular formula C22H28N2O4S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[[7-(methylamino)dibenzothiophen-3-yl]sulfonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[[7-(methylamino)dibenzothiophen-3-yl]sulfonylamino]butanoate
PubChem CID68877307
Molecular FormulaC22H28N2O4S2
Molecular Weight448.61 g/mol
Exact Mass448.15
IUPAC Nametert-butyl (2S)-3-methyl-2-[[7-(methylamino)dibenzothiophen-3-yl]sulfonylamino]butanoate
SMILESCNc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)ccc12
InChIInChI=1S/C22H28N2O4S2/c1-13(2)20(21(25)28-22(3,4)5)24-30(26,27)15-8-10-17-16-9-7-14(23-6)11-18(16)29-19(17)12-15/h7-13,20,23-24H,1-6H3/t20-/m0/s1
InChIKeyWKCLLNZRIGQWPK-FQEVSTJZSA-N
XLogP4.74
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2R)-2-[(4-aminophenyl)sulfonylamino]-3-methylbutanoate
CID 10496531
tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 54389295
tert-butyl (2R)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoate
CID 12042322
tert-butyl (2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 10525284
(2S)-2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68876149
tert-butyl (2S)-2-[[8-[ethyl(methoxycarbonyl)amino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate
CID 68876576
tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 70212133
tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylamino]-3-methylbutanoate
CID 59460580
(2S)-3-methyl-2-[[7-[methyl(propan-2-yloxycarbonyl)amino]dibenzothiophen-3-yl]sulfonylamino]butanoic acid
CID 68878239
(2S)-2-[[7-[ethylcarbamoyl(methyl)amino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68877433
methyl (2R)-3-methyl-2-[(7-nitrodibenzothiophen-2-yl)sulfonylamino]butanoate
CID 59477411
(2S)-2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68878243

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[[7-(methylamino)dibenzothiophen-3-yl]sulfonylamino]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[[7-(methylamino)dibenzothiophen-3-yl]sulfonylamino]butanoate (CID 68877307) is tert-butyl (2S)-3-methyl-2-[[7-(methylamino)dibenzothiophen-3-yl]sulfonylamino]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[[7-(methylamino)dibenzothiophen-3-yl]sulfonylamino]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[[7-(methylamino)dibenzothiophen-3-yl]sulfonylamino]butanoate is CNc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)ccc12.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[[7-(methylamino)dibenzothiophen-3-yl]sulfonylamino]butanoate?
The InChIKey is WKCLLNZRIGQWPK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N2O4S2/c1-13(2)20(21(25)28-22(3,4)5)24-30(26,27)15-8-10-17-16-9-7-14(23-6)11-18(16)29-19(17)12-15/h7-13,20,23-24H,1-6H3/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[[7-(methylamino)dibenzothiophen-3-yl]sulfonylamino]butanoate?
tert-butyl (2S)-3-methyl-2-[[7-(methylamino)dibenzothiophen-3-yl]sulfonylamino]butanoate has a molecular weight of 448.61 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[[7-(methylamino)dibenzothiophen-3-yl]sulfonylamino]butanoate is sourced from PubChem (CID 68877307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).