3-[[1-(3,4-dichlorophenyl)sulfonyl-3-(thiophene-2-carbonyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid

C24H20Cl2FN3O6S2 — CID 23965433

IUPAC3-[[1-(3,4-dichlorophenyl)sulfonyl-3-(thiophene-2-carbonyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)C1N(C(=O)c2cccs2)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1
InChIInChI=1S/C24H20Cl2FN3O6S2/c25-17-8-7-16(12-18(17)26)38(35,36)30-10-9-29(24(34)20-2-1-11-37-20)23(30)22(33)28-19(13-21(31)32)14-3-5-15(27)6-4-14/h1-8,11-12,19,23H,9-10,13H2,(H,28,33)(H,31,32)
InChIKeySXMHZWBHYBTYAS-UHFFFAOYSA-N
MW600.48 g/mol
LogP4.00
Rot. Bonds8

About 3-[[1-(3,4-dichlorophenyl)sulfonyl-3-(thiophene-2-carbonyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid

3-[[1-(3,4-dichlorophenyl)sulfonyl-3-(thiophene-2-carbonyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 23965433) has the molecular formula C24H20Cl2FN3O6S2 and a molecular weight of 600.48 g/mol. Its IUPAC name is 3-[[1-(3,4-dichlorophenyl)sulfonyl-3-(thiophene-2-carbonyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[1-(3,4-dichlorophenyl)sulfonyl-3-(thiophene-2-carbonyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID23965433
Molecular FormulaC24H20Cl2FN3O6S2
Molecular Weight600.48 g/mol
Exact Mass599.02
IUPAC Name3-[[1-(3,4-dichlorophenyl)sulfonyl-3-(thiophene-2-carbonyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)C1N(C(=O)c2cccs2)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1
InChIInChI=1S/C24H20Cl2FN3O6S2/c25-17-8-7-16(12-18(17)26)38(35,36)30-10-9-29(24(34)20-2-1-11-37-20)23(30)22(33)28-19(13-21(31)32)14-3-5-15(27)6-4-14/h1-8,11-12,19,23H,9-10,13H2,(H,28,33)(H,31,32)
InChIKeySXMHZWBHYBTYAS-UHFFFAOYSA-N
XLogP4.00
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.48
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23991397
3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23988359
3-[[1-(2-chloropyridine-3-carbonyl)-3-(3,4-dichlorophenyl)sulfonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23852245
3-cyclohexyl-3-[[1-(3,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid
CID 23792699
3-[[1-(3-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23793141
3-[[1-(5-bromothiophen-2-yl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23996956
3-[[1-(3,4-dichlorophenyl)sulfonyl-3-phenylmethoxycarbonyl-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23739170
3-[[1-(4-fluorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23881964
3-[[1-(3-fluorobenzoyl)-3-[(4-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23964733
N-[[3-(aminomethyl)phenyl]methyl]-1-(3,4-dichlorophenyl)sulfonyl-3-thiophen-2-ylsulfonylimidazolidine-2-carboxamide
CID 23799188
3-[[1-(6-chloropyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23820153
3-[[1-(3,4-dimethoxybenzoyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23931507

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,4-dichlorophenyl)sulfonyl-3-(thiophene-2-carbonyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[1-(3,4-dichlorophenyl)sulfonyl-3-(thiophene-2-carbonyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 23965433) is 3-[[1-(3,4-dichlorophenyl)sulfonyl-3-(thiophene-2-carbonyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[1-(3,4-dichlorophenyl)sulfonyl-3-(thiophene-2-carbonyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[1-(3,4-dichlorophenyl)sulfonyl-3-(thiophene-2-carbonyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is O=C(O)CC(NC(=O)C1N(C(=O)c2cccs2)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1.
What is the InChIKey of 3-[[1-(3,4-dichlorophenyl)sulfonyl-3-(thiophene-2-carbonyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is SXMHZWBHYBTYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2FN3O6S2/c25-17-8-7-16(12-18(17)26)38(35,36)30-10-9-29(24(34)20-2-1-11-37-20)23(30)22(33)28-19(13-21(31)32)14-3-5-15(27)6-4-14/h1-8,11-12,19,23H,9-10,13H2,(H,28,33)(H,31,32).
What are the key properties of 3-[[1-(3,4-dichlorophenyl)sulfonyl-3-(thiophene-2-carbonyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
3-[[1-(3,4-dichlorophenyl)sulfonyl-3-(thiophene-2-carbonyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 600.48 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,4-dichlorophenyl)sulfonyl-3-(thiophene-2-carbonyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 23965433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).