N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

C20H31N3O3S — CID 94019455

IUPACN-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESC[C@H]1C[C@H](C)CN(CCCNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1
InChIInChI=1S/C20H31N3O3S/c1-16-13-17(2)15-22(14-16)11-4-10-21-27(25,26)19-8-6-18(7-9-19)23-12-3-5-20(23)24/h6-9,16-17,21H,3-5,10-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyFZRWHRXVIASCTC-IRXDYDNUSA-N
MW393.55 g/mol
LogP2.46
Rot. Bonds7

About N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 94019455) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
PubChem CID94019455
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC NameN-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESC[C@H]1C[C@H](C)CN(CCCNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1
InChIInChI=1S/C20H31N3O3S/c1-16-13-17(2)15-22(14-16)11-4-10-21-27(25,26)19-8-6-18(7-9-19)23-12-3-5-20(23)24/h6-9,16-17,21H,3-5,10-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyFZRWHRXVIASCTC-IRXDYDNUSA-N
XLogP2.46
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 94019456
4-(2-oxopyrrolidin-1-yl)-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966549
N-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 46778535
N-(2-cyclohexylsulfanylethyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 92685610
N-[2-(4-methylpiperidin-1-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 112502519
N-[3-(furan-2-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 53284122
N-[2-(4-aminophenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide;hydrochloride
CID 120715724
N-(dicyclopropylmethyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 31847318
N-[2-(4-methoxyphenoxy)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 18096887
4-(2-oxopyrrolidin-1-yl)-N-pentan-2-ylbenzenesulfonamide
CID 43886220
4-methyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzenesulfonamide
CID 94061336
N-[2-(2-hydroxyphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 110605335

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (CID 94019455) is N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is C[C@H]1C[C@H](C)CN(CCCNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1.
What is the InChIKey of N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is FZRWHRXVIASCTC-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-16-13-17(2)15-22(14-16)11-4-10-21-27(25,26)19-8-6-18(7-9-19)23-12-3-5-20(23)24/h6-9,16-17,21H,3-5,10-15H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 393.55 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 94019455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).