3-[4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N-methyl-N-(2-methylpropyl)benzenesulfonamide

C33H37Cl2N5O5S — CID 11853372

IUPAC3-[4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N-methyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(C)CC(C)C)cc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1
InChIInChI=1S/C33H37Cl2N5O5S/c1-5-45-28-15-14-26(46(43,44)38(4)19-21(2)3)18-27(28)32-37-30(22-6-10-24(34)11-7-22)31(23-8-12-25(35)13-9-23)40(32)33(42)39-17-16-36-29(41)20-39/h6-15,18,21,30-31H,5,16-17,19-20H2,1-4H3,(H,36,41)
InChIKeyHSCZIZNDMKKLMC-UHFFFAOYSA-N
MW686.66 g/mol
LogP5.77
Rot. Bonds9

About 3-[4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N-methyl-N-(2-methylpropyl)benzenesulfonamide

3-[4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N-methyl-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 11853372) has the molecular formula C33H37Cl2N5O5S and a molecular weight of 686.66 g/mol. Its IUPAC name is 3-[4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N-methyl-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N-methyl-N-(2-methylpropyl)benzenesulfonamide
PubChem CID11853372
Molecular FormulaC33H37Cl2N5O5S
Molecular Weight686.66 g/mol
Exact Mass685.19
IUPAC Name3-[4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N-methyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(C)CC(C)C)cc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1
InChIInChI=1S/C33H37Cl2N5O5S/c1-5-45-28-15-14-26(46(43,44)38(4)19-21(2)3)18-27(28)32-37-30(22-6-10-24(34)11-7-22)31(23-8-12-25(35)13-9-23)40(32)33(42)39-17-16-36-29(41)20-39/h6-15,18,21,30-31H,5,16-17,19-20H2,1-4H3,(H,36,41)
InChIKeyHSCZIZNDMKKLMC-UHFFFAOYSA-N
XLogP5.77
TPSA111.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.66
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-bis(2-methoxyethyl)benzenesulfonamide
CID 11856506
3-[4,5-bis(4-chlorophenyl)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 11853125
4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methylsulfinylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
CID 11854388
4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methyl-5-morpholin-4-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one;hydrochloride
CID 68871580
4-[2,5-bis(4-chlorophenyl)-4-(4-methylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
CID 118880931
1-[(4S,5R)-2-(4-tert-butyl-2,5-diethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]-1,4-diazepan-5-one;hydrochloride
CID 67012877
4-[(4R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
CID 71023979
4-[2-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetyl]piperazin-2-one
CID 59792702
4-[(4S,5R)-5-(4-chlorophenyl)-4-(3-ethoxyphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
CID 122606273
[4,5-bis(4-chlorophenyl)-2-[4-(dimethylamino)-2-ethoxyphenyl]-4,5-dihydroimidazol-1-yl]-piperazin-1-ylmethanone
CID 22721070
2-[4-[4,5-bis(4-chlorophenyl)-2-[4-(dimethylsulfamoyl)-2-ethoxyphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide;hydrochloride
CID 68872958
3-[4,5-bis(4-chlorophenyl)-1-(4-ethylsulfonylpiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 11857037

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N-methyl-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 3-[4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N-methyl-N-(2-methylpropyl)benzenesulfonamide (CID 11853372) is 3-[4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N-methyl-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-[4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N-methyl-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 3-[4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N-methyl-N-(2-methylpropyl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)N(C)CC(C)C)cc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1.
What is the InChIKey of 3-[4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N-methyl-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is HSCZIZNDMKKLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N5O5S/c1-5-45-28-15-14-26(46(43,44)38(4)19-21(2)3)18-27(28)32-37-30(22-6-10-24(34)11-7-22)31(23-8-12-25(35)13-9-23)40(32)33(42)39-17-16-36-29(41)20-39/h6-15,18,21,30-31H,5,16-17,19-20H2,1-4H3,(H,36,41).
What are the key properties of 3-[4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N-methyl-N-(2-methylpropyl)benzenesulfonamide?
3-[4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N-methyl-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 686.66 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N-methyl-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 11853372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).