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

C21H21BrN2O4S2 — CID 92656239

IUPAC(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
SMILESCOc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C21H21BrN2O4S2/c1-28-17-9-7-16(8-10-17)14-23-21(25)18(13-15-5-3-2-4-6-15)24-30(26,27)20-12-11-19(22)29-20/h2-12,18,24H,13-14H2,1H3,(H,23,25)/t18-/m1/s1
InChIKeyAACPZLGRSLDWKC-GOSISDBHSA-N
MW509.45 g/mol
LogP3.73
Rot. Bonds9

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

(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide (PubChem CID 92656239) 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-methoxyphenyl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
PubChem CID92656239
Molecular FormulaC21H21BrN2O4S2
Molecular Weight509.45 g/mol
Exact Mass508.01
IUPAC Name(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
SMILESCOc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C21H21BrN2O4S2/c1-28-17-9-7-16(8-10-17)14-23-21(25)18(13-15-5-3-2-4-6-15)24-30(26,27)20-12-11-19(22)29-20/h2-12,18,24H,13-14H2,1H3,(H,23,25)/t18-/m1/s1
InChIKeyAACPZLGRSLDWKC-GOSISDBHSA-N
XLogP3.73
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 ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-(4-ethoxyphenyl)-3-phenylpropanamide
CID 92656242
(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 98194972
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890705
2-[(5-bromothiophen-2-yl)sulfonylamino]-N-(2-ethoxyphenyl)-3-phenylpropanamide
CID 15989719
(2R)-N-[(4-chlorophenyl)methyl]-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 92714827
(2R)-N-benzyl-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538141
N-[(3,5-dimethoxyphenyl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 55576648
(2R)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide
CID 28539747
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 43874784
(2R)-N-[(4-chlorophenyl)methyl]-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 30167399
(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide
CID 28538144
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-phenylpropanamide
CID 94861743

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide (CID 92656239) is (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide is COc1ccc(CNC(=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-methoxyphenyl)methyl]-3-phenylpropanamide?
The InChIKey is AACPZLGRSLDWKC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21BrN2O4S2/c1-28-17-9-7-16(8-10-17)14-23-21(25)18(13-15-5-3-2-4-6-15)24-30(26,27)20-12-11-19(22)29-20/h2-12,18,24H,13-14H2,1H3,(H,23,25)/t18-/m1/s1.
What are the key properties of (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide?
(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide has a molecular weight of 509.45 g/mol, XLogP of 3.73, 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-methoxyphenyl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 92656239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).