(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-(4-ethoxyphenyl)-3-phenylpropanamide

C21H21BrN2O4S2 — CID 92656242

IUPAC(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-(4-ethoxyphenyl)-3-phenylpropanamide
SMILESCCOc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C21H21BrN2O4S2/c1-2-28-17-10-8-16(9-11-17)23-21(25)18(14-15-6-4-3-5-7-15)24-30(26,27)20-13-12-19(22)29-20/h3-13,18,24H,2,14H2,1H3,(H,23,25)/t18-/m1/s1
InChIKeyKEZCFCMLBRHIPC-GOSISDBHSA-N
MW509.45 g/mol
LogP4.44
Rot. Bonds9

About (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-(4-ethoxyphenyl)-3-phenylpropanamide

(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-(4-ethoxyphenyl)-3-phenylpropanamide (PubChem CID 92656242) has the molecular formula C21H21BrN2O4S2 and a molecular weight of 509.45 g/mol. Its IUPAC name is (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-(4-ethoxyphenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-(4-ethoxyphenyl)-3-phenylpropanamide
PubChem CID92656242
Molecular FormulaC21H21BrN2O4S2
Molecular Weight509.45 g/mol
Exact Mass508.01
IUPAC Name(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-(4-ethoxyphenyl)-3-phenylpropanamide
SMILESCCOc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C21H21BrN2O4S2/c1-2-28-17-10-8-16(9-11-17)23-21(25)18(14-15-6-4-3-5-7-15)24-30(26,27)20-13-12-19(22)29-20/h3-13,18,24H,2,14H2,1H3,(H,23,25)/t18-/m1/s1
InChIKeyKEZCFCMLBRHIPC-GOSISDBHSA-N
XLogP4.44
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.45
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 98194972
2-[(5-bromothiophen-2-yl)sulfonylamino]-N-(2-ethoxyphenyl)-3-phenylpropanamide
CID 15989719
N-(4-ethoxyphenyl)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891489
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-(4-ethoxyphenyl)-3-phenylpropanamide
CID 94534114
N-(4-chlorophenyl)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891461
(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-(4-sulfamoylphenyl)propanamide
CID 30167679
(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 92656239
dimethyl 5-[[(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 94862963
N-(3,5-dichlorophenyl)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891475
N-(3-chloro-4-methylphenyl)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891469
N-(2,6-dimethylphenyl)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891448
(2S)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 30167333

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-(4-ethoxyphenyl)-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-(4-ethoxyphenyl)-3-phenylpropanamide (CID 92656242) is (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-(4-ethoxyphenyl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-(4-ethoxyphenyl)-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-(4-ethoxyphenyl)-3-phenylpropanamide is CCOc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)s2)cc1.
What is the InChIKey of (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-(4-ethoxyphenyl)-3-phenylpropanamide?
The InChIKey is KEZCFCMLBRHIPC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21BrN2O4S2/c1-2-28-17-10-8-16(9-11-17)23-21(25)18(14-15-6-4-3-5-7-15)24-30(26,27)20-13-12-19(22)29-20/h3-13,18,24H,2,14H2,1H3,(H,23,25)/t18-/m1/s1.
What are the key properties of (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-(4-ethoxyphenyl)-3-phenylpropanamide?
(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-(4-ethoxyphenyl)-3-phenylpropanamide has a molecular weight of 509.45 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-(4-ethoxyphenyl)-3-phenylpropanamide is sourced from PubChem (CID 92656242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).