5-[[(S)-(3-chlorophenyl)sulfinyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]furan-2-carboxamide

C20H26ClN3O3S — CID 92687419

IUPAC5-[[(S)-(3-chlorophenyl)sulfinyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]furan-2-carboxamide
SMILESCCN1CCN(CCNC(=O)c2ccc(C[S@](=O)c3cccc(Cl)c3)o2)CC1
InChIInChI=1S/C20H26ClN3O3S/c1-2-23-10-12-24(13-11-23)9-8-22-20(25)19-7-6-17(27-19)15-28(26)18-5-3-4-16(21)14-18/h3-7,14H,2,8-13,15H2,1H3,(H,22,25)/t28-/m0/s1
InChIKeyFQQJKSKBGUDHJE-NDEPHWFRSA-N
MW423.97 g/mol
LogP2.61
Rot. Bonds8

About 5-[[(S)-(3-chlorophenyl)sulfinyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]furan-2-carboxamide

5-[[(S)-(3-chlorophenyl)sulfinyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]furan-2-carboxamide (PubChem CID 92687419) has the molecular formula C20H26ClN3O3S and a molecular weight of 423.97 g/mol. Its IUPAC name is 5-[[(S)-(3-chlorophenyl)sulfinyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[[(S)-(3-chlorophenyl)sulfinyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]furan-2-carboxamide
PubChem CID92687419
Molecular FormulaC20H26ClN3O3S
Molecular Weight423.97 g/mol
Exact Mass423.14
IUPAC Name5-[[(S)-(3-chlorophenyl)sulfinyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]furan-2-carboxamide
SMILESCCN1CCN(CCNC(=O)c2ccc(C[S@](=O)c3cccc(Cl)c3)o2)CC1
InChIInChI=1S/C20H26ClN3O3S/c1-2-23-10-12-24(13-11-23)9-8-22-20(25)19-7-6-17(27-19)15-28(26)18-5-3-4-16(21)14-18/h3-7,14H,2,8-13,15H2,1H3,(H,22,25)/t28-/m0/s1
InChIKeyFQQJKSKBGUDHJE-NDEPHWFRSA-N
XLogP2.61
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(S)-(3-chlorophenyl)sulfinyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]furan-2-carboxamide?
The IUPAC name of 5-[[(S)-(3-chlorophenyl)sulfinyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]furan-2-carboxamide (CID 92687419) is 5-[[(S)-(3-chlorophenyl)sulfinyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-[[(S)-(3-chlorophenyl)sulfinyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]furan-2-carboxamide?
The canonical SMILES for 5-[[(S)-(3-chlorophenyl)sulfinyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]furan-2-carboxamide is CCN1CCN(CCNC(=O)c2ccc(C[S@](=O)c3cccc(Cl)c3)o2)CC1.
What is the InChIKey of 5-[[(S)-(3-chlorophenyl)sulfinyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]furan-2-carboxamide?
The InChIKey is FQQJKSKBGUDHJE-NDEPHWFRSA-N. The full InChI is InChI=1S/C20H26ClN3O3S/c1-2-23-10-12-24(13-11-23)9-8-22-20(25)19-7-6-17(27-19)15-28(26)18-5-3-4-16(21)14-18/h3-7,14H,2,8-13,15H2,1H3,(H,22,25)/t28-/m0/s1.
What are the key properties of 5-[[(S)-(3-chlorophenyl)sulfinyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]furan-2-carboxamide?
5-[[(S)-(3-chlorophenyl)sulfinyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]furan-2-carboxamide has a molecular weight of 423.97 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(S)-(3-chlorophenyl)sulfinyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]furan-2-carboxamide is sourced from PubChem (CID 92687419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).