N-cycloheptyl-3,4-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide

C21H33N3O5S — CID 50788557

IUPACN-cycloheptyl-3,4-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)C2CCCCCC2)cc1OC
InChIInChI=1S/C21H33N3O5S/c1-28-19-10-9-18(15-20(19)29-2)30(26,27)24(17-7-5-3-4-6-8-17)16-21(25)23-13-11-22-12-14-23/h9-10,15,17,22H,3-8,11-14,16H2,1-2H3
InChIKeyUXKHXRLMUMABJB-UHFFFAOYSA-N
MW439.58 g/mol
LogP1.85
Rot. Bonds7

About N-cycloheptyl-3,4-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide

N-cycloheptyl-3,4-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (PubChem CID 50788557) has the molecular formula C21H33N3O5S and a molecular weight of 439.58 g/mol. Its IUPAC name is N-cycloheptyl-3,4-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-cycloheptyl-3,4-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
PubChem CID50788557
Molecular FormulaC21H33N3O5S
Molecular Weight439.58 g/mol
Exact Mass439.21
IUPAC NameN-cycloheptyl-3,4-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)C2CCCCCC2)cc1OC
InChIInChI=1S/C21H33N3O5S/c1-28-19-10-9-18(15-20(19)29-2)30(26,27)24(17-7-5-3-4-6-8-17)16-21(25)23-13-11-22-12-14-23/h9-10,15,17,22H,3-8,11-14,16H2,1-2H3
InChIKeyUXKHXRLMUMABJB-UHFFFAOYSA-N
XLogP1.85
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 7414153
N-cycloheptyl-2,5-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788698
5-chloro-N-cyclohexyl-2-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788468
N-cycloheptyl-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788666
N-cycloheptyl-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide
CID 50788565
N-cyclopentyl-4-ethoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788659
3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788439
2-[cyclopropyl-(3,4-dimethoxyphenyl)sulfonylamino]acetic acid
CID 60829007
N-cyclohexyl-3,4-dimethoxy-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]benzenesulfonamide
CID 133179753
N-cycloheptyl-4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50775957
N-cyclopentyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058585
2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43871818

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-3,4-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The IUPAC name of N-cycloheptyl-3,4-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (CID 50788557) is N-cycloheptyl-3,4-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for N-cycloheptyl-3,4-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for N-cycloheptyl-3,4-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)C2CCCCCC2)cc1OC.
What is the InChIKey of N-cycloheptyl-3,4-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The InChIKey is UXKHXRLMUMABJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5S/c1-28-19-10-9-18(15-20(19)29-2)30(26,27)24(17-7-5-3-4-6-8-17)16-21(25)23-13-11-22-12-14-23/h9-10,15,17,22H,3-8,11-14,16H2,1-2H3.
What are the key properties of N-cycloheptyl-3,4-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
N-cycloheptyl-3,4-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide has a molecular weight of 439.58 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-3,4-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 50788557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).