2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide

C23H23BrCl2N2O2S — CID 23566552

IUPAC2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
SMILESO=C(NCCCN1CCCC1=O)C1CC1c1ccc(Sc2ccccc2Br)c(Cl)c1Cl
InChIInChI=1S/C23H23BrCl2N2O2S/c24-17-5-1-2-6-18(17)31-19-9-8-14(21(25)22(19)26)15-13-16(15)23(30)27-10-4-12-28-11-3-7-20(28)29/h1-2,5-6,8-9,15-16H,3-4,7,10-13H2,(H,27,30)
InChIKeyGIERDURQXRVQIA-UHFFFAOYSA-N
MW542.33 g/mol
LogP6.14
Rot. Bonds8

About 2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide

2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide (PubChem CID 23566552) has the molecular formula C23H23BrCl2N2O2S and a molecular weight of 542.33 g/mol. Its IUPAC name is 2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
PubChem CID23566552
Molecular FormulaC23H23BrCl2N2O2S
Molecular Weight542.33 g/mol
Exact Mass540.00
IUPAC Name2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
SMILESO=C(NCCCN1CCCC1=O)C1CC1c1ccc(Sc2ccccc2Br)c(Cl)c1Cl
InChIInChI=1S/C23H23BrCl2N2O2S/c24-17-5-1-2-6-18(17)31-19-9-8-14(21(25)22(19)26)15-13-16(15)23(30)27-10-4-12-28-11-3-7-20(28)29/h1-2,5-6,8-9,15-16H,3-4,7,10-13H2,(H,27,30)
InChIKeyGIERDURQXRVQIA-UHFFFAOYSA-N
XLogP6.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.33
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2,3-Dichloro-4-(2-isopropyl-phenylsulfanyl)-phenyl]-cyclopropanecarboxylic acid [3-(2-oxo-pyrrolidin-1-yl)-propyl]-amide
CID 9892380
2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]propyl]cyclopropane-1-carboxamide
CID 10281124
(E)-3-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 20765623
2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 22498431
2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 22498541
3-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 73705696
trans-(1R,2R)-2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
CID 168318239

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide?
The IUPAC name of 2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide (CID 23566552) is 2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide is O=C(NCCCN1CCCC1=O)C1CC1c1ccc(Sc2ccccc2Br)c(Cl)c1Cl.
What is the InChIKey of 2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide?
The InChIKey is GIERDURQXRVQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrCl2N2O2S/c24-17-5-1-2-6-18(17)31-19-9-8-14(21(25)22(19)26)15-13-16(15)23(30)27-10-4-12-28-11-3-7-20(28)29/h1-2,5-6,8-9,15-16H,3-4,7,10-13H2,(H,27,30).
What are the key properties of 2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide?
2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide has a molecular weight of 542.33 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 23566552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).