3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide

C19H29N3O4S — CID 55979736

IUPAC3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCN(CC3CC3)CC2)c1
InChIInChI=1S/C19H29N3O4S/c1-15-3-6-17(27(24,25)20-7-12-26-2)13-18(15)19(23)22-10-8-21(9-11-22)14-16-4-5-16/h3,6,13,16,20H,4-5,7-12,14H2,1-2H3
InChIKeyVCGRRYXRWZEPMR-UHFFFAOYSA-N
MW395.53 g/mol
LogP1.09
Rot. Bonds8

About 3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide

3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide (PubChem CID 55979736) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
PubChem CID55979736
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Name3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCN(CC3CC3)CC2)c1
InChIInChI=1S/C19H29N3O4S/c1-15-3-6-17(27(24,25)20-7-12-26-2)13-18(15)19(23)22-10-8-21(9-11-22)14-16-4-5-16/h3,6,13,16,20H,4-5,7-12,14H2,1-2H3
InChIKeyVCGRRYXRWZEPMR-UHFFFAOYSA-N
XLogP1.09
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 119542809
N-(2-methoxyethyl)-3-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 43017406
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 119516887
N-(2-methoxyethyl)-4-methyl-3-[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55949058
N-(2-methoxyethyl)-4-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55347495
3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
CID 60619054
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
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
N-ethyl-3-(4-ethylpiperazine-1-carbonyl)-4-methylbenzenesulfonamide
CID 78782911
4-bromo-N-(2-methoxyethyl)-3-(4-methylsulfonylpiperazine-1-carbonyl)benzenesulfonamide
CID 55822310
N-ethyl-4-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119543123

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide (CID 55979736) is 3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide is COCCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCN(CC3CC3)CC2)c1.
What is the InChIKey of 3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide?
The InChIKey is VCGRRYXRWZEPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-15-3-6-17(27(24,25)20-7-12-26-2)13-18(15)19(23)22-10-8-21(9-11-22)14-16-4-5-16/h3,6,13,16,20H,4-5,7-12,14H2,1-2H3.
What are the key properties of 3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide?
3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide has a molecular weight of 395.53 g/mol, XLogP of 1.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 55979736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).