(2S)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid

C18H20N2O5S2 — CID 2241540

IUPAC(2S)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCCN1C(=O)c2cccc3c(S(=O)(=O)N[C@@H](CCSC)C(=O)O)ccc1c23
InChIInChI=1S/C18H20N2O5S2/c1-3-20-14-7-8-15(11-5-4-6-12(16(11)14)17(20)21)27(24,25)19-13(18(22)23)9-10-26-2/h4-8,13,19H,3,9-10H2,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeyADCYAGYTUYVKHI-ZDUSSCGKSA-N
MW408.50 g/mol
LogP2.30
Rot. Bonds8

About (2S)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 2241540) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is (2S)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
PubChem CID2241540
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Name(2S)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCCN1C(=O)c2cccc3c(S(=O)(=O)N[C@@H](CCSC)C(=O)O)ccc1c23
InChIInChI=1S/C18H20N2O5S2/c1-3-20-14-7-8-15(11-5-4-6-12(16(11)14)17(20)21)27(24,25)19-13(18(22)23)9-10-26-2/h4-8,13,19H,3,9-10H2,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeyADCYAGYTUYVKHI-ZDUSSCGKSA-N
XLogP2.30
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid (CID 2241540) is (2S)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid is CCN1C(=O)c2cccc3c(S(=O)(=O)N[C@@H](CCSC)C(=O)O)ccc1c23.
What is the InChIKey of (2S)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is ADCYAGYTUYVKHI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c1-3-20-14-7-8-15(11-5-4-6-12(16(11)14)17(20)21)27(24,25)19-13(18(22)23)9-10-26-2/h4-8,13,19H,3,9-10H2,1-2H3,(H,22,23)/t13-/m0/s1.
What are the key properties of (2S)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 408.50 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 2241540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).