3-N-(1-benzylpyrrolidin-3-yl)benzene-1,3-disulfonamide

C17H21N3O4S2 — CID 55512031

IUPAC3-N-(1-benzylpyrrolidin-3-yl)benzene-1,3-disulfonamide
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)NC2CCN(Cc3ccccc3)C2)c1
InChIInChI=1S/C17H21N3O4S2/c18-25(21,22)16-7-4-8-17(11-16)26(23,24)19-15-9-10-20(13-15)12-14-5-2-1-3-6-14/h1-8,11,15,19H,9-10,12-13H2,(H2,18,21,22)
InChIKeyNRYQPNIKMORIPR-UHFFFAOYSA-N
MW395.51 g/mol
LogP0.89
Rot. Bonds6

About 3-N-(1-benzylpyrrolidin-3-yl)benzene-1,3-disulfonamide

3-N-(1-benzylpyrrolidin-3-yl)benzene-1,3-disulfonamide (PubChem CID 55512031) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 3-N-(1-benzylpyrrolidin-3-yl)benzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-(1-benzylpyrrolidin-3-yl)benzene-1,3-disulfonamide
PubChem CID55512031
Molecular FormulaC17H21N3O4S2
Molecular Weight395.51 g/mol
Exact Mass395.10
IUPAC Name3-N-(1-benzylpyrrolidin-3-yl)benzene-1,3-disulfonamide
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)NC2CCN(Cc3ccccc3)C2)c1
InChIInChI=1S/C17H21N3O4S2/c18-25(21,22)16-7-4-8-17(11-16)26(23,24)19-15-9-10-20(13-15)12-14-5-2-1-3-6-14/h1-8,11,15,19H,9-10,12-13H2,(H2,18,21,22)
InChIKeyNRYQPNIKMORIPR-UHFFFAOYSA-N
XLogP0.89
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzylpyrrolidin-3-yl)benzenesulfonamide
CID 51169833
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromobenzenesulfonamide
CID 40783049
4-[(1-benzylpyrrolidin-3-yl)sulfamoyl]-2-chlorobenzoic acid
CID 113437746
N-(1-benzylpiperidin-4-yl)-3-chlorobenzenesulfonamide;hydrochloride
CID 18197766
N-(1-benzylpyrrolidin-3-yl)-4-iodobenzenesulfonamide;hydrochloride
CID 53421091
N-(1-benzylpyrrolidin-3-yl)-2-bromobenzenesulfonamide
CID 5147376
N-(1-benzylpyrrolidin-3-yl)naphthalene-1-sulfonamide
CID 3791981
4-amino-N-(1-benzylpiperidin-3-yl)-3-fluorobenzenesulfonamide
CID 113343263
N-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 25042421
N-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]benzenesulfonamide
CID 95708462
N-[(3R)-1-benzylpyrrolidin-3-yl]-6-(dimethylamino)pyridine-3-sulfonamide
CID 166097329
N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 118521515

Frequently Asked Questions

What is the IUPAC name of 3-N-(1-benzylpyrrolidin-3-yl)benzene-1,3-disulfonamide?
The IUPAC name of 3-N-(1-benzylpyrrolidin-3-yl)benzene-1,3-disulfonamide (CID 55512031) is 3-N-(1-benzylpyrrolidin-3-yl)benzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-(1-benzylpyrrolidin-3-yl)benzene-1,3-disulfonamide?
The canonical SMILES for 3-N-(1-benzylpyrrolidin-3-yl)benzene-1,3-disulfonamide is NS(=O)(=O)c1cccc(S(=O)(=O)NC2CCN(Cc3ccccc3)C2)c1.
What is the InChIKey of 3-N-(1-benzylpyrrolidin-3-yl)benzene-1,3-disulfonamide?
The InChIKey is NRYQPNIKMORIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c18-25(21,22)16-7-4-8-17(11-16)26(23,24)19-15-9-10-20(13-15)12-14-5-2-1-3-6-14/h1-8,11,15,19H,9-10,12-13H2,(H2,18,21,22).
What are the key properties of 3-N-(1-benzylpyrrolidin-3-yl)benzene-1,3-disulfonamide?
3-N-(1-benzylpyrrolidin-3-yl)benzene-1,3-disulfonamide has a molecular weight of 395.51 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1-benzylpyrrolidin-3-yl)benzene-1,3-disulfonamide is sourced from PubChem (CID 55512031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).