(2R)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoate

C22H19N2O5S- — CID 6966030

IUPAC(2R)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoate
SMILESCCN1C(=O)c2cccc3c(S(=O)(=O)N[C@H](Cc4ccccc4)C(=O)[O-])ccc1c23
InChIInChI=1S/C22H20N2O5S/c1-2-24-18-11-12-19(15-9-6-10-16(20(15)18)21(24)25)30(28,29)23-17(22(26)27)13-14-7-4-3-5-8-14/h3-12,17,23H,2,13H2,1H3,(H,26,27)/p-1/t17-/m1/s1
InChIKeyTXSBMLZDZBAKCN-QGZVFWFLSA-M
MW423.47 g/mol
LogP1.46
Rot. Bonds7

About (2R)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoate

(2R)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoate (PubChem CID 6966030) has the molecular formula C22H19N2O5S- and a molecular weight of 423.47 g/mol. Its IUPAC name is (2R)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2R)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoate
PubChem CID6966030
Molecular FormulaC22H19N2O5S-
Molecular Weight423.47 g/mol
Exact Mass423.10
IUPAC Name(2R)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoate
SMILESCCN1C(=O)c2cccc3c(S(=O)(=O)N[C@H](Cc4ccccc4)C(=O)[O-])ccc1c23
InChIInChI=1S/C22H20N2O5S/c1-2-24-18-11-12-19(15-9-6-10-16(20(15)18)21(24)25)30(28,29)23-17(22(26)27)13-14-7-4-3-5-8-14/h3-12,17,23H,2,13H2,1H3,(H,26,27)/p-1/t17-/m1/s1
InChIKeyTXSBMLZDZBAKCN-QGZVFWFLSA-M
XLogP1.46
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 2241540
2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 2964739
1-ethyl-2-oxo-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzo[cd]indole-6-sulfonamide
CID 118200169
1-ethyl-N-[(4-methylphenyl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide
CID 118200153
1-ethyl-2-oxo-N-(2,4,6-trimethylphenyl)benzo[cd]indole-6-sulfonamide
CID 15944491
N-(4-bromophenyl)-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide
CID 15944466
1-ethyl-N-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide
CID 90654880
1-ethyl-2-oxo-N-pyridin-3-ylbenzo[cd]indole-6-sulfonamide
CID 118197299
N-[(2S)-3-oxo-1-phenylbutan-2-yl]naphthalene-1-sulfonamide
CID 35399383
(2R)-2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 2123699
(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoic acid
CID 22216410
(2R)-2-[(4-aminophenyl)sulfonylamino]-3-phenylpropanoate
CID 6942145

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of (2R)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoate (CID 6966030) is (2R)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for (2R)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for (2R)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoate is CCN1C(=O)c2cccc3c(S(=O)(=O)N[C@H](Cc4ccccc4)C(=O)[O-])ccc1c23.
What is the InChIKey of (2R)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is TXSBMLZDZBAKCN-QGZVFWFLSA-M. The full InChI is InChI=1S/C22H20N2O5S/c1-2-24-18-11-12-19(15-9-6-10-16(20(15)18)21(24)25)30(28,29)23-17(22(26)27)13-14-7-4-3-5-8-14/h3-12,17,23H,2,13H2,1H3,(H,26,27)/p-1/t17-/m1/s1.
What are the key properties of (2R)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoate?
(2R)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 423.47 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 6966030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).