N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

C20H27N3O4S2 — CID 99968690

IUPACN-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccc(C(=O)NCCSCc2ccco2)cc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C20H27N3O4S2/c1-16-5-6-17(20(24)21-7-13-28-15-18-4-3-12-27-18)14-19(16)29(25,26)23-10-8-22(2)9-11-23/h3-6,12,14H,7-11,13,15H2,1-2H3,(H,21,24)
InChIKeyGYHFONXRORDFCR-UHFFFAOYSA-N
MW437.59 g/mol
LogP2.19
Rot. Bonds8

About N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 99968690) has the molecular formula C20H27N3O4S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID99968690
Molecular FormulaC20H27N3O4S2
Molecular Weight437.59 g/mol
Exact Mass437.14
IUPAC NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccc(C(=O)NCCSCc2ccco2)cc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C20H27N3O4S2/c1-16-5-6-17(20(24)21-7-13-28-15-18-4-3-12-27-18)14-19(16)29(25,26)23-10-8-22(2)9-11-23/h3-6,12,14H,7-11,13,15H2,1-2H3,(H,21,24)
InChIKeyGYHFONXRORDFCR-UHFFFAOYSA-N
XLogP2.19
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(furan-2-ylmethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 2335111
N-(2-benzylsulfanylethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 18271711
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 38463251
N-benzyl-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 50875478
4-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-phenylpropyl)benzamide
CID 99968757
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 27824397
3-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 92681539
3-bromo-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methoxybenzamide
CID 18113807
4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-propylbenzamide
CID 70702635
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 126414861
4-(cyclopropylsulfamoyl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide
CID 18113864
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-(methoxymethyl)benzamide
CID 18113780

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 99968690) is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is Cc1ccc(C(=O)NCCSCc2ccco2)cc1S(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is GYHFONXRORDFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S2/c1-16-5-6-17(20(24)21-7-13-28-15-18-4-3-12-27-18)14-19(16)29(25,26)23-10-8-22(2)9-11-23/h3-6,12,14H,7-11,13,15H2,1-2H3,(H,21,24).
What are the key properties of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 437.59 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 99968690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).