4-(2,3-dimethylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide

C18H27N3O4S — CID 120570714

IUPAC4-(2,3-dimethylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCC1NCCN(C(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)C1C
InChIInChI=1S/C18H27N3O4S/c1-13-14(2)21(10-9-19-13)18(22)15-5-7-17(8-6-15)26(23,24)20-12-16-4-3-11-25-16/h5-8,13-14,16,19-20H,3-4,9-12H2,1-2H3
InChIKeyOUCDWHDHFCZSMA-UHFFFAOYSA-N
MW381.50 g/mol
LogP0.97
Rot. Bonds5

About 4-(2,3-dimethylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide

4-(2,3-dimethylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 120570714) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is 4-(2,3-dimethylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2,3-dimethylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID120570714
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name4-(2,3-dimethylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCC1NCCN(C(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)C1C
InChIInChI=1S/C18H27N3O4S/c1-13-14(2)21(10-9-19-13)18(22)15-5-7-17(8-6-15)26(23,24)20-12-16-4-3-11-25-16/h5-8,13-14,16,19-20H,3-4,9-12H2,1-2H3
InChIKeyOUCDWHDHFCZSMA-UHFFFAOYSA-N
XLogP0.97
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 71889427
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
1-[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylic acid
CID 45341313
4-[(3R)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 100740605
4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 55347391
4-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119517490
4-(oxolan-2-ylmethylsulfamoyl)-N-pyrrolidin-3-ylbenzamide
CID 119450353
(2,3-dimethylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone
CID 120570068
propan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 43056423
N-cyclopropyl-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 51163666
(2,3-dimethylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone;hydrochloride
CID 120570067

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(2,3-dimethylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 120570714) is 4-(2,3-dimethylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(2,3-dimethylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(2,3-dimethylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide is CC1NCCN(C(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)C1C.
What is the InChIKey of 4-(2,3-dimethylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is OUCDWHDHFCZSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-13-14(2)21(10-9-19-13)18(22)15-5-7-17(8-6-15)26(23,24)20-12-16-4-3-11-25-16/h5-8,13-14,16,19-20H,3-4,9-12H2,1-2H3.
What are the key properties of 4-(2,3-dimethylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
4-(2,3-dimethylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 381.50 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 120570714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).