N-[(2S)-2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-N'-cycloheptyloxamide

C21H25ClN2O5S — CID 27555026

IUPACN-[(2S)-2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-N'-cycloheptyloxamide
SMILESO=C(NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1)C(=O)NC1CCCCCC1
InChIInChI=1S/C21H25ClN2O5S/c22-15-9-11-17(12-10-15)30(27,28)19(18-8-5-13-29-18)14-23-20(25)21(26)24-16-6-3-1-2-4-7-16/h5,8-13,16,19H,1-4,6-7,14H2,(H,23,25)(H,24,26)/t19-/m0/s1
InChIKeySWSVTHJXQJOZOK-IBGZPJMESA-N
MW452.96 g/mol
LogP3.40
Rot. Bonds6

About N-[(2S)-2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-N'-cycloheptyloxamide

N-[(2S)-2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-N'-cycloheptyloxamide (PubChem CID 27555026) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is N-[(2S)-2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-N'-cycloheptyloxamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-N'-cycloheptyloxamide
PubChem CID27555026
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC NameN-[(2S)-2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-N'-cycloheptyloxamide
SMILESO=C(NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1)C(=O)NC1CCCCCC1
InChIInChI=1S/C21H25ClN2O5S/c22-15-9-11-17(12-10-15)30(27,28)19(18-8-5-13-29-18)14-23-20(25)21(26)24-16-6-3-1-2-4-7-16/h5,8-13,16,19H,1-4,6-7,14H2,(H,23,25)(H,24,26)/t19-/m0/s1
InChIKeySWSVTHJXQJOZOK-IBGZPJMESA-N
XLogP3.40
TPSA105.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-cyclopropyl-N-[(2R)-2-(furan-2-yl)-2-(4-propan-2-ylphenyl)sulfonylethyl]oxamide
CID 9161759
N'-cyclopropyl-N-[(2S)-2-(furan-2-yl)-2-(4-propan-2-ylphenyl)sulfonylethyl]oxamide
CID 9161752
N-[(2S)-2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N'-cyclohexyloxamide
CID 92693458
N'-cyclohexyl-N-[2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]oxamide
CID 22584643
N'-cyclohexyl-N-[(2R)-2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]oxamide
CID 7268303
N-[(4-chlorophenyl)methyl]-N'-[(2S)-2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]oxamide
CID 27555075
N'-[2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-N-prop-2-enyloxamide
CID 18574088
4-chloro-N-[2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]benzamide
CID 22584561
N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]oxamide
CID 40774894
N-[(4-chlorophenyl)methyl]-N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-(furan-2-yl)ethyl]oxamide
CID 27555078
N'-cyclopropyl-N-[2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]oxamide
CID 22584668
N-[(2S)-2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-2,2-dimethylpropanamide
CID 7268165

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-N'-cycloheptyloxamide?
The IUPAC name of N-[(2S)-2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-N'-cycloheptyloxamide (CID 27555026) is N-[(2S)-2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-N'-cycloheptyloxamide.
What is the SMILES notation for N-[(2S)-2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-N'-cycloheptyloxamide?
The canonical SMILES for N-[(2S)-2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-N'-cycloheptyloxamide is O=C(NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1)C(=O)NC1CCCCCC1.
What is the InChIKey of N-[(2S)-2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-N'-cycloheptyloxamide?
The InChIKey is SWSVTHJXQJOZOK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c22-15-9-11-17(12-10-15)30(27,28)19(18-8-5-13-29-18)14-23-20(25)21(26)24-16-6-3-1-2-4-7-16/h5,8-13,16,19H,1-4,6-7,14H2,(H,23,25)(H,24,26)/t19-/m0/s1.
What are the key properties of N-[(2S)-2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-N'-cycloheptyloxamide?
N-[(2S)-2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-N'-cycloheptyloxamide has a molecular weight of 452.96 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-N'-cycloheptyloxamide is sourced from PubChem (CID 27555026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).