2-[4-[(4S,5R)-2-[5-(tert-butylsulfamoyl)-2-ethoxy-4-methylphenyl]-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]-N-(2-methoxypropyl)acetamide

C39H52Cl2N6O6S — CID 69468497

IUPAC2-[4-[(4S,5R)-2-[5-(tert-butylsulfamoyl)-2-ethoxy-4-methylphenyl]-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]-N-(2-methoxypropyl)acetamide
SMILESCCOc1cc(C)c(S(=O)(=O)NC(C)(C)C)cc1C1(C(=O)N2CCN(CC(=O)NCC(C)OC)CC2)N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1
InChIInChI=1S/C39H52Cl2N6O6S/c1-8-53-32-21-25(2)33(54(50,51)45-38(4,5)6)22-31(32)39(37(49)47-19-17-46(18-20-47)24-34(48)42-23-26(3)52-7)43-35(27-9-13-29(40)14-10-27)36(44-39)28-11-15-30(41)16-12-28/h9-16,21-22,26,35-36,43-45H,8,17-20,23-24H2,1-7H3,(H,42,48)/t26?,35-,36+,39?
InChIKeyODPKRENUFLSYRK-QVCZHXMBSA-N
MW803.85 g/mol
LogP4.90
Rot. Bonds13

About 2-[4-[(4S,5R)-2-[5-(tert-butylsulfamoyl)-2-ethoxy-4-methylphenyl]-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]-N-(2-methoxypropyl)acetamide

2-[4-[(4S,5R)-2-[5-(tert-butylsulfamoyl)-2-ethoxy-4-methylphenyl]-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]-N-(2-methoxypropyl)acetamide (PubChem CID 69468497) has the molecular formula C39H52Cl2N6O6S and a molecular weight of 803.85 g/mol. Its IUPAC name is 2-[4-[(4S,5R)-2-[5-(tert-butylsulfamoyl)-2-ethoxy-4-methylphenyl]-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]-N-(2-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4S,5R)-2-[5-(tert-butylsulfamoyl)-2-ethoxy-4-methylphenyl]-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]-N-(2-methoxypropyl)acetamide
PubChem CID69468497
Molecular FormulaC39H52Cl2N6O6S
Molecular Weight803.85 g/mol
Exact Mass802.30
IUPAC Name2-[4-[(4S,5R)-2-[5-(tert-butylsulfamoyl)-2-ethoxy-4-methylphenyl]-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]-N-(2-methoxypropyl)acetamide
SMILESCCOc1cc(C)c(S(=O)(=O)NC(C)(C)C)cc1C1(C(=O)N2CCN(CC(=O)NCC(C)OC)CC2)N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1
InChIInChI=1S/C39H52Cl2N6O6S/c1-8-53-32-21-25(2)33(54(50,51)45-38(4,5)6)22-31(32)39(37(49)47-19-17-46(18-20-47)24-34(48)42-23-26(3)52-7)43-35(27-9-13-29(40)14-10-27)36(44-39)28-11-15-30(41)16-12-28/h9-16,21-22,26,35-36,43-45H,8,17-20,23-24H2,1-7H3,(H,42,48)/t26?,35-,36+,39?
InChIKeyODPKRENUFLSYRK-QVCZHXMBSA-N
XLogP4.90
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500803.85
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N-tert-butylacetamide
CID 87845957
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]-4-methylphenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide
CID 87845338
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 87845072
[(4R,5S)-2-(4-chloro-2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone;hydrochloride
CID 69466831
[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone
CID 87843281
[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]imidazolidin-2-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 87845971
[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-fluoro-5-morpholin-4-ylsulfonylphenyl)imidazolidin-2-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone;hydrochloride
CID 69468373
[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-piperidin-1-ylsulfonylphenyl)imidazolidin-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 69467254
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide
CID 87845938
[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)imidazolidin-2-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;hydrochloride
CID 67012490
[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)imidazolidin-2-yl]-piperazin-1-ylmethanone
CID 66978990
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-(methoxymethylsulfamoyl)-4-methylphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 68872400

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4S,5R)-2-[5-(tert-butylsulfamoyl)-2-ethoxy-4-methylphenyl]-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]-N-(2-methoxypropyl)acetamide?
The IUPAC name of 2-[4-[(4S,5R)-2-[5-(tert-butylsulfamoyl)-2-ethoxy-4-methylphenyl]-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]-N-(2-methoxypropyl)acetamide (CID 69468497) is 2-[4-[(4S,5R)-2-[5-(tert-butylsulfamoyl)-2-ethoxy-4-methylphenyl]-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]-N-(2-methoxypropyl)acetamide.
What is the SMILES notation for 2-[4-[(4S,5R)-2-[5-(tert-butylsulfamoyl)-2-ethoxy-4-methylphenyl]-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]-N-(2-methoxypropyl)acetamide?
The canonical SMILES for 2-[4-[(4S,5R)-2-[5-(tert-butylsulfamoyl)-2-ethoxy-4-methylphenyl]-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]-N-(2-methoxypropyl)acetamide is CCOc1cc(C)c(S(=O)(=O)NC(C)(C)C)cc1C1(C(=O)N2CCN(CC(=O)NCC(C)OC)CC2)N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1.
What is the InChIKey of 2-[4-[(4S,5R)-2-[5-(tert-butylsulfamoyl)-2-ethoxy-4-methylphenyl]-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]-N-(2-methoxypropyl)acetamide?
The InChIKey is ODPKRENUFLSYRK-QVCZHXMBSA-N. The full InChI is InChI=1S/C39H52Cl2N6O6S/c1-8-53-32-21-25(2)33(54(50,51)45-38(4,5)6)22-31(32)39(37(49)47-19-17-46(18-20-47)24-34(48)42-23-26(3)52-7)43-35(27-9-13-29(40)14-10-27)36(44-39)28-11-15-30(41)16-12-28/h9-16,21-22,26,35-36,43-45H,8,17-20,23-24H2,1-7H3,(H,42,48)/t26?,35-,36+,39?.
What are the key properties of 2-[4-[(4S,5R)-2-[5-(tert-butylsulfamoyl)-2-ethoxy-4-methylphenyl]-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]-N-(2-methoxypropyl)acetamide?
2-[4-[(4S,5R)-2-[5-(tert-butylsulfamoyl)-2-ethoxy-4-methylphenyl]-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]-N-(2-methoxypropyl)acetamide has a molecular weight of 803.85 g/mol, XLogP of 4.90, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4S,5R)-2-[5-(tert-butylsulfamoyl)-2-ethoxy-4-methylphenyl]-4,5-bis(4-chlorophenyl)imidazolidine-2-carbonyl]piperazin-1-yl]-N-(2-methoxypropyl)acetamide is sourced from PubChem (CID 69468497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).