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

C34H39Cl2N5O7S — CID 11856506

IUPAC3-[4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-bis(2-methoxyethyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(CCOC)CCOC)cc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1
InChIInChI=1S/C34H39Cl2N5O7S/c1-4-48-29-14-13-27(49(44,45)40(17-19-46-2)18-20-47-3)21-28(29)33-38-31(23-5-9-25(35)10-6-23)32(24-7-11-26(36)12-8-24)41(33)34(43)39-16-15-37-30(42)22-39/h5-14,21,31-32H,4,15-20,22H2,1-3H3,(H,37,42)
InChIKeyANVDFQPCYDUQBK-UHFFFAOYSA-N
MW732.69 g/mol
LogP4.77
Rot. Bonds13

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

3-[4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-bis(2-methoxyethyl)benzenesulfonamide (PubChem CID 11856506) has the molecular formula C34H39Cl2N5O7S and a molecular weight of 732.69 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,N-bis(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-bis(2-methoxyethyl)benzenesulfonamide
PubChem CID11856506
Molecular FormulaC34H39Cl2N5O7S
Molecular Weight732.69 g/mol
Exact Mass731.19
IUPAC Name3-[4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-bis(2-methoxyethyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(CCOC)CCOC)cc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1
InChIInChI=1S/C34H39Cl2N5O7S/c1-4-48-29-14-13-27(49(44,45)40(17-19-46-2)18-20-47-3)21-28(29)33-38-31(23-5-9-25(35)10-6-23)32(24-7-11-26(36)12-8-24)41(33)34(43)39-16-15-37-30(42)22-39/h5-14,21,31-32H,4,15-20,22H2,1-3H3,(H,37,42)
InChIKeyANVDFQPCYDUQBK-UHFFFAOYSA-N
XLogP4.77
TPSA130.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.69
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-bis(2-methoxyethyl)benzenesulfonamide with MolForge

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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-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 11853372
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
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
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
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-[(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-[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-[5-(4-chlorophenyl)-4-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
CID 118880947
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

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,N-bis(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 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) is 3-[4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-bis(2-methoxyethyl)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,N-bis(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 3-[4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-bis(2-methoxyethyl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)N(CCOC)CCOC)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,N-bis(2-methoxyethyl)benzenesulfonamide?
The InChIKey is ANVDFQPCYDUQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39Cl2N5O7S/c1-4-48-29-14-13-27(49(44,45)40(17-19-46-2)18-20-47-3)21-28(29)33-38-31(23-5-9-25(35)10-6-23)32(24-7-11-26(36)12-8-24)41(33)34(43)39-16-15-37-30(42)22-39/h5-14,21,31-32H,4,15-20,22H2,1-3H3,(H,37,42).
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,N-bis(2-methoxyethyl)benzenesulfonamide?
3-[4,5-bis(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-bis(2-methoxyethyl)benzenesulfonamide has a molecular weight of 732.69 g/mol, XLogP of 4.77, 13 rotatable bonds, 1 hydrogen bond donors, and 8 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,N-bis(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 11856506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).