methyl (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(1H-indol-2-yl)propanoate

C16H15BrN2O4S2 — CID 135020887

IUPACmethyl (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(1H-indol-2-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C16H15BrN2O4S2/c1-23-16(20)13(19-25(21,22)15-7-6-14(17)24-15)9-11-8-10-4-2-3-5-12(10)18-11/h2-8,13,18-19H,9H2,1H3/t13-/m1/s1
InChIKeyCWEAFZJZRORYKA-CYBMUJFWSA-N
MW443.34 g/mol
LogP3.05
Rot. Bonds6

About methyl (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(1H-indol-2-yl)propanoate

methyl (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(1H-indol-2-yl)propanoate (PubChem CID 135020887) has the molecular formula C16H15BrN2O4S2 and a molecular weight of 443.34 g/mol. Its IUPAC name is methyl (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(1H-indol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(1H-indol-2-yl)propanoate
PubChem CID135020887
Molecular FormulaC16H15BrN2O4S2
Molecular Weight443.34 g/mol
Exact Mass441.97
IUPAC Namemethyl (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(1H-indol-2-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C16H15BrN2O4S2/c1-23-16(20)13(19-25(21,22)15-7-6-14(17)24-15)9-11-8-10-4-2-3-5-12(10)18-11/h2-8,13,18-19H,9H2,1H3/t13-/m1/s1
InChIKeyCWEAFZJZRORYKA-CYBMUJFWSA-N
XLogP3.05
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-3-(1H-indol-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 177422930
methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-2-phenylacetate
CID 3675533
dimethyl 2-(1H-indol-2-ylmethyl)propanedioate
CID 132519173
(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 92656239
methyl (2S)-2-[2-(1H-indol-2-yl)ethylamino]butanoate
CID 124625235
methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate
CID 3298389
(2S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104935678
1-(1H-indol-2-yl)-2-(iodoamino)-4-methylpentan-3-one
CID 176556183
(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-(4-ethoxyphenyl)-3-phenylpropanamide
CID 92656242
2-[(5-bromothiophen-2-yl)sulfonylamino]-N-(2-ethoxyphenyl)-3-phenylpropanamide
CID 15989719
2-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43235784
(2S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-ethylpropanamide
CID 8802651

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(1H-indol-2-yl)propanoate?
The IUPAC name of methyl (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(1H-indol-2-yl)propanoate (CID 135020887) is methyl (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(1H-indol-2-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(1H-indol-2-yl)propanoate?
The canonical SMILES for methyl (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(1H-indol-2-yl)propanoate is COC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NS(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of methyl (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(1H-indol-2-yl)propanoate?
The InChIKey is CWEAFZJZRORYKA-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H15BrN2O4S2/c1-23-16(20)13(19-25(21,22)15-7-6-14(17)24-15)9-11-8-10-4-2-3-5-12(10)18-11/h2-8,13,18-19H,9H2,1H3/t13-/m1/s1.
What are the key properties of methyl (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(1H-indol-2-yl)propanoate?
methyl (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(1H-indol-2-yl)propanoate has a molecular weight of 443.34 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(1H-indol-2-yl)propanoate is sourced from PubChem (CID 135020887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).