N,N-diethyl-4-methyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide

C21H33N3O3S — CID 60559116

IUPACN,N-diethyl-4-methyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2CCC(N3CCCC3)CC2)c1
InChIInChI=1S/C21H33N3O3S/c1-4-24(5-2)28(26,27)19-9-8-17(3)20(16-19)21(25)23-14-10-18(11-15-23)22-12-6-7-13-22/h8-9,16,18H,4-7,10-15H2,1-3H3
InChIKeyIFOACVHEDUEXLL-UHFFFAOYSA-N
MW407.58 g/mol
LogP2.73
Rot. Bonds6

About N,N-diethyl-4-methyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide

N,N-diethyl-4-methyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide (PubChem CID 60559116) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is N,N-diethyl-4-methyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-methyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide
PubChem CID60559116
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC NameN,N-diethyl-4-methyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2CCC(N3CCCC3)CC2)c1
InChIInChI=1S/C21H33N3O3S/c1-4-24(5-2)28(26,27)19-9-8-17(3)20(16-19)21(25)23-14-10-18(11-15-23)22-12-6-7-13-22/h8-9,16,18H,4-7,10-15H2,1-3H3
InChIKeyIFOACVHEDUEXLL-UHFFFAOYSA-N
XLogP2.73
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-4-methyl-3-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55340112
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride
CID 119517905
3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide
CID 9295040
4-methyl-N-(2-methylphenyl)-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide
CID 56550836
(5-amino-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 120641373
1-[5-(diethylsulfamoyl)-2-methylbenzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119239
4-chloro-N,N-diethyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 78774378
3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide
CID 120655575
3-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide
CID 26713373
N,N-diethyl-3-(4-methoxypiperidine-1-carbonyl)-4-pyrrolidin-1-ylbenzenesulfonamide
CID 55480216
2-[4-[5-(diethylsulfamoyl)-2-methylbenzoyl]morpholin-2-yl]acetic acid
CID 119248737
3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-N,N-diethyl-4-pyrrolidin-1-ylbenzenesulfonamide
CID 55564764

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-methyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-methyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide (CID 60559116) is N,N-diethyl-4-methyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-methyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-methyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2CCC(N3CCCC3)CC2)c1.
What is the InChIKey of N,N-diethyl-4-methyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide?
The InChIKey is IFOACVHEDUEXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-4-24(5-2)28(26,27)19-9-8-17(3)20(16-19)21(25)23-14-10-18(11-15-23)22-12-6-7-13-22/h8-9,16,18H,4-7,10-15H2,1-3H3.
What are the key properties of N,N-diethyl-4-methyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide?
N,N-diethyl-4-methyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide has a molecular weight of 407.58 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-methyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 60559116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).