N-(2-methoxyethyl)-4-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide

C20H29N3O6S — CID 55347495

IUPACN-(2-methoxyethyl)-4-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c1
InChIInChI=1S/C20H29N3O6S/c1-15-5-6-16(30(26,27)21-7-13-28-2)14-17(15)19(24)22-8-10-23(11-9-22)20(25)18-4-3-12-29-18/h5-6,14,18,21H,3-4,7-13H2,1-2H3
InChIKeyKFHAOVDZPWLWHZ-UHFFFAOYSA-N
MW439.53 g/mol
LogP0.38
Rot. Bonds7

About N-(2-methoxyethyl)-4-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide

N-(2-methoxyethyl)-4-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 55347495) has the molecular formula C20H29N3O6S and a molecular weight of 439.53 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
PubChem CID55347495
Molecular FormulaC20H29N3O6S
Molecular Weight439.53 g/mol
Exact Mass439.18
IUPAC NameN-(2-methoxyethyl)-4-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c1
InChIInChI=1S/C20H29N3O6S/c1-15-5-6-16(30(26,27)21-7-13-28-2)14-17(15)19(24)22-8-10-23(11-9-22)20(25)18-4-3-12-29-18/h5-6,14,18,21H,3-4,7-13H2,1-2H3
InChIKeyKFHAOVDZPWLWHZ-UHFFFAOYSA-N
XLogP0.38
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 50.38
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-(2-methoxyethyl)-4-methyl-3-[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55949058
3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
CID 55979736
N-(2-methoxyethyl)-4-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 119542809
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 119516887
3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
CID 60619054
N-(2-methoxyethyl)-4-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119394953
1-[5-(2-methoxyethylsulfamoyl)-2-methylbenzoyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 55572871
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
CID 120656528
4-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)benzenesulfonamide
CID 56512190
N-(2-methoxyethyl)-3-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 43017406
4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 55347391
N-(2-cyanoethyl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55379416

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-(2-methoxyethyl)-4-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide (CID 55347495) is N-(2-methoxyethyl)-4-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-(2-methoxyethyl)-4-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide is COCCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c1.
What is the InChIKey of N-(2-methoxyethyl)-4-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is KFHAOVDZPWLWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6S/c1-15-5-6-16(30(26,27)21-7-13-28-2)14-17(15)19(24)22-8-10-23(11-9-22)20(25)18-4-3-12-29-18/h5-6,14,18,21H,3-4,7-13H2,1-2H3.
What are the key properties of N-(2-methoxyethyl)-4-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide?
N-(2-methoxyethyl)-4-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 439.53 g/mol, XLogP of 0.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 55347495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).