methyl (2S)-2-[[7-(1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate

C25H22N2O5S2 — CID 59477301

IUPACmethyl (2S)-2-[[7-(1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(-c3nc4ccccc4s3)ccc12)C(C)C
InChIInChI=1S/C25H22N2O5S2/c1-14(2)23(25(28)31-3)27-34(29,30)16-9-11-18-17-10-8-15(12-20(17)32-21(18)13-16)24-26-19-6-4-5-7-22(19)33-24/h4-14,23,27H,1-3H3/t23-/m0/s1
InChIKeyUSSBADKYGMZWPI-QHCPKHFHSA-N
MW494.59 g/mol
LogP5.34
Rot. Bonds6

About methyl (2S)-2-[[7-(1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate

methyl (2S)-2-[[7-(1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate (PubChem CID 59477301) has the molecular formula C25H22N2O5S2 and a molecular weight of 494.59 g/mol. Its IUPAC name is methyl (2S)-2-[[7-(1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[7-(1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate
PubChem CID59477301
Molecular FormulaC25H22N2O5S2
Molecular Weight494.59 g/mol
Exact Mass494.10
IUPAC Namemethyl (2S)-2-[[7-(1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(-c3nc4ccccc4s3)ccc12)C(C)C
InChIInChI=1S/C25H22N2O5S2/c1-14(2)23(25(28)31-3)27-34(29,30)16-9-11-18-17-10-8-15(12-20(17)32-21(18)13-16)24-26-19-6-4-5-7-22(19)33-24/h4-14,23,27H,1-3H3/t23-/m0/s1
InChIKeyUSSBADKYGMZWPI-QHCPKHFHSA-N
XLogP5.34
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[7-(1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate with MolForge

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Related Compounds

(2S)-2-[[8-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 59477231
methyl 2-[(8-bromo-7-nitrodibenzofuran-3-yl)sulfonylamino]-3-methylbutanoate
CID 68507426
methyl (2S)-2-[[8-[(Z)-N'-hydroxycarbamimidoyl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate
CID 59477255
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
(2S)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 68502473
(2S)-2-[[8-(5-carbamoylthiophen-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68503645
methyl (2S)-3-methyl-2-[[7-(2-oxo-1,3-oxazolidin-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate
CID 69096139
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3,4-dimethoxybenzenesulfonamide
CID 46392597
methyl 2-[(4-amino-3-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 81440799
ethyl 5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 46381103
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 31101180
3-methyl-2-[[7-(2H-tetrazol-5-yl)dibenzofuran-3-yl]sulfonylamino]pentanoic acid
CID 68503750

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[7-(1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[7-(1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate (CID 59477301) is methyl (2S)-2-[[7-(1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[7-(1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[7-(1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate is COC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(-c3nc4ccccc4s3)ccc12)C(C)C.
What is the InChIKey of methyl (2S)-2-[[7-(1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate?
The InChIKey is USSBADKYGMZWPI-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22N2O5S2/c1-14(2)23(25(28)31-3)27-34(29,30)16-9-11-18-17-10-8-15(12-20(17)32-21(18)13-16)24-26-19-6-4-5-7-22(19)33-24/h4-14,23,27H,1-3H3/t23-/m0/s1.
What are the key properties of methyl (2S)-2-[[7-(1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate?
methyl (2S)-2-[[7-(1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate has a molecular weight of 494.59 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[7-(1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 59477301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).