5-[2-[[ethyl-[(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole

C31H39N5O3S2 — CID 24825376

IUPAC5-[2-[[ethyl-[(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole
SMILESCCN([C@@H]1CCN(C(C)(C)c2ccccc2)C1)S(=O)(=O)NCCc1[nH]c(-c2cccs2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C31H39N5O3S2/c1-5-36(25-18-20-35(22-25)31(2,3)24-10-7-6-8-11-24)41(37,38)32-19-17-27-29(23-13-15-26(39-4)16-14-23)34-30(33-27)28-12-9-21-40-28/h6-16,21,25,32H,5,17-20,22H2,1-4H3,(H,33,34)/t25-/m1/s1
InChIKeyKRUUPTAWGRLNOD-RUZDIDTESA-N
MW593.82 g/mol
LogP5.52
Rot. Bonds12

About 5-[2-[[ethyl-[(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole

5-[2-[[ethyl-[(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole (PubChem CID 24825376) has the molecular formula C31H39N5O3S2 and a molecular weight of 593.82 g/mol. Its IUPAC name is 5-[2-[[ethyl-[(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole.

Molecular Properties

Compound Name5-[2-[[ethyl-[(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole
PubChem CID24825376
Molecular FormulaC31H39N5O3S2
Molecular Weight593.82 g/mol
Exact Mass593.25
IUPAC Name5-[2-[[ethyl-[(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole
SMILESCCN([C@@H]1CCN(C(C)(C)c2ccccc2)C1)S(=O)(=O)NCCc1[nH]c(-c2cccs2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C31H39N5O3S2/c1-5-36(25-18-20-35(22-25)31(2,3)24-10-7-6-8-11-24)41(37,38)32-19-17-27-29(23-13-15-26(39-4)16-14-23)34-30(33-27)28-12-9-21-40-28/h6-16,21,25,32H,5,17-20,22H2,1-4H3,(H,33,34)/t25-/m1/s1
InChIKeyKRUUPTAWGRLNOD-RUZDIDTESA-N
XLogP5.52
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.82
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[2-[[ethyl-[(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole with MolForge

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Related Compounds

4,5-bis(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole
CID 1122713
N-{2-[5-(4-methoxyphenyl)-2-(thiophen-2-yl)-1H-imidazol-4-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 11466350
2,4,5-Tri-substituted imidazole, 2
CID 24825343
N-{2-[5-(4-methoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)-1H-imidazol-4-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825360
N-{3-[5-(4-methoxyphenyl)-2-(thiophen-2-yl)-1H-imidazol-4-yl]propyl}-4-pentylbenzene-1-sulfonamide
CID 24825362
4-butyl-N-{2-[5-(4-methoxyphenyl)-2-(thiophen-2-yl)-1H-imidazol-4-yl]ethyl}piperazine-1-sulfonamide
CID 24825364
N-{2-[5-(4-methoxyphenyl)-2-(thiophen-2-yl)-1H-imidazol-4-yl]ethyl}-4-pentylpiperazine-1-sulfonamide
CID 24825365
4-(2-chlorophenyl)-N-{2-[5-(4-methoxyphenyl)-2-(thiophen-2-yl)-1H-imidazol-4-yl]ethyl}piperazine-1-sulfonamide
CID 24825366
4-(3,4-dichlorophenyl)-N-{2-[5-(4-methoxyphenyl)-2-(thiophen-2-yl)-1H-imidazol-4-yl]ethyl}piperazine-1-sulfonamide
CID 24825367
{[(3R)-1-benzylpyrrolidin-3-yl]sulfamoyl}({2-[5-(4-methoxyphenyl)-2-phenyl-1H-imidazol-4-yl]ethyl})amine
CID 24825370
{[(3S)-1-benzylpyrrolidin-3-yl]sulfamoyl}({2-[5-(4-methoxyphenyl)-2-phenyl-1H-imidazol-4-yl]ethyl})amine
CID 24825371
{[(3R)-1-benzylpyrrolidin-3-yl](methyl)sulfamoyl}({2-[5-(4-methoxyphenyl)-2-phenyl-1H-imidazol-4-yl]ethyl})amine
CID 24825372

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[ethyl-[(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole?
The IUPAC name of 5-[2-[[ethyl-[(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole (CID 24825376) is 5-[2-[[ethyl-[(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole.
What is the SMILES notation for 5-[2-[[ethyl-[(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole?
The canonical SMILES for 5-[2-[[ethyl-[(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole is CCN([C@@H]1CCN(C(C)(C)c2ccccc2)C1)S(=O)(=O)NCCc1[nH]c(-c2cccs2)nc1-c1ccc(OC)cc1.
What is the InChIKey of 5-[2-[[ethyl-[(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole?
The InChIKey is KRUUPTAWGRLNOD-RUZDIDTESA-N. The full InChI is InChI=1S/C31H39N5O3S2/c1-5-36(25-18-20-35(22-25)31(2,3)24-10-7-6-8-11-24)41(37,38)32-19-17-27-29(23-13-15-26(39-4)16-14-23)34-30(33-27)28-12-9-21-40-28/h6-16,21,25,32H,5,17-20,22H2,1-4H3,(H,33,34)/t25-/m1/s1.
What are the key properties of 5-[2-[[ethyl-[(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole?
5-[2-[[ethyl-[(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole has a molecular weight of 593.82 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[ethyl-[(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-4-(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole is sourced from PubChem (CID 24825376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).