4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-5-pyrrolidin-1-ylsulfinylphenyl)imidazolidine-2-carbonyl]piperazin-2-one

C32H35Cl2N5O4S — CID 69469315

IUPAC4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-5-pyrrolidin-1-ylsulfinylphenyl)imidazolidine-2-carbonyl]piperazin-2-one
SMILESCCOc1ccc(S(=O)N2CCCC2)cc1C1(C(=O)N2CCNC(=O)C2)NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1
InChIInChI=1S/C32H35Cl2N5O4S/c1-2-43-27-14-13-25(44(42)39-16-3-4-17-39)19-26(27)32(31(41)38-18-15-35-28(40)20-38)36-29(21-5-9-23(33)10-6-21)30(37-32)22-7-11-24(34)12-8-22/h5-14,19,29-30,36-37H,2-4,15-18,20H2,1H3,(H,35,40)
InChIKeyRRNBMMDGGVQPFV-UHFFFAOYSA-N
MW656.64 g/mol
LogP4.30
Rot. Bonds8

About 4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-5-pyrrolidin-1-ylsulfinylphenyl)imidazolidine-2-carbonyl]piperazin-2-one

4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-5-pyrrolidin-1-ylsulfinylphenyl)imidazolidine-2-carbonyl]piperazin-2-one (PubChem CID 69469315) has the molecular formula C32H35Cl2N5O4S and a molecular weight of 656.64 g/mol. Its IUPAC name is 4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-5-pyrrolidin-1-ylsulfinylphenyl)imidazolidine-2-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-5-pyrrolidin-1-ylsulfinylphenyl)imidazolidine-2-carbonyl]piperazin-2-one
PubChem CID69469315
Molecular FormulaC32H35Cl2N5O4S
Molecular Weight656.64 g/mol
Exact Mass655.18
IUPAC Name4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-5-pyrrolidin-1-ylsulfinylphenyl)imidazolidine-2-carbonyl]piperazin-2-one
SMILESCCOc1ccc(S(=O)N2CCCC2)cc1C1(C(=O)N2CCNC(=O)C2)NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1
InChIInChI=1S/C32H35Cl2N5O4S/c1-2-43-27-14-13-25(44(42)39-16-3-4-17-39)19-26(27)32(31(41)38-18-15-35-28(40)20-38)36-29(21-5-9-23(33)10-6-21)30(37-32)22-7-11-24(34)12-8-22/h5-14,19,29-30,36-37H,2-4,15-18,20H2,1H3,(H,35,40)
InChIKeyRRNBMMDGGVQPFV-UHFFFAOYSA-N
XLogP4.30
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.64
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]-cyclopropylmethanone
CID 69465259
[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)imidazolidin-2-yl]-piperazin-1-ylmethanone
CID 66978990
4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methylsulfinylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
CID 11854388
[(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
[(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
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
2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]morpholin-4-yl]acetaldehyde
CID 87845997
[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-(4-ethyl-2-propan-2-yloxyphenyl)imidazolidin-2-yl]-piperazin-1-ylmethanone
CID 66978963
4-(3-ethoxy-4-methoxybenzoyl)piperazin-2-one
CID 31095647
[(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
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

Frequently Asked Questions

What is the IUPAC name of 4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-5-pyrrolidin-1-ylsulfinylphenyl)imidazolidine-2-carbonyl]piperazin-2-one?
The IUPAC name of 4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-5-pyrrolidin-1-ylsulfinylphenyl)imidazolidine-2-carbonyl]piperazin-2-one (CID 69469315) is 4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-5-pyrrolidin-1-ylsulfinylphenyl)imidazolidine-2-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-5-pyrrolidin-1-ylsulfinylphenyl)imidazolidine-2-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-5-pyrrolidin-1-ylsulfinylphenyl)imidazolidine-2-carbonyl]piperazin-2-one is CCOc1ccc(S(=O)N2CCCC2)cc1C1(C(=O)N2CCNC(=O)C2)NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1.
What is the InChIKey of 4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-5-pyrrolidin-1-ylsulfinylphenyl)imidazolidine-2-carbonyl]piperazin-2-one?
The InChIKey is RRNBMMDGGVQPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Cl2N5O4S/c1-2-43-27-14-13-25(44(42)39-16-3-4-17-39)19-26(27)32(31(41)38-18-15-35-28(40)20-38)36-29(21-5-9-23(33)10-6-21)30(37-32)22-7-11-24(34)12-8-22/h5-14,19,29-30,36-37H,2-4,15-18,20H2,1H3,(H,35,40).
What are the key properties of 4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-5-pyrrolidin-1-ylsulfinylphenyl)imidazolidine-2-carbonyl]piperazin-2-one?
4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-5-pyrrolidin-1-ylsulfinylphenyl)imidazolidine-2-carbonyl]piperazin-2-one has a molecular weight of 656.64 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-5-pyrrolidin-1-ylsulfinylphenyl)imidazolidine-2-carbonyl]piperazin-2-one is sourced from PubChem (CID 69469315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).