N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromobenzenesulfonamide

C17H19BrN2O2S — CID 40783049

IUPACN-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromobenzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCN(Cc2ccccc2)C1)c1ccc(Br)cc1
InChIInChI=1S/C17H19BrN2O2S/c18-15-6-8-17(9-7-15)23(21,22)19-16-10-11-20(13-16)12-14-4-2-1-3-5-14/h1-9,16,19H,10-13H2/t16-/m0/s1
InChIKeyIIDRPSSKFQUUIN-INIZCTEOSA-N
MW395.32 g/mol
LogP3.00
Rot. Bonds5

About N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromobenzenesulfonamide

N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromobenzenesulfonamide (PubChem CID 40783049) has the molecular formula C17H19BrN2O2S and a molecular weight of 395.32 g/mol. Its IUPAC name is N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromobenzenesulfonamide
PubChem CID40783049
Molecular FormulaC17H19BrN2O2S
Molecular Weight395.32 g/mol
Exact Mass394.04
IUPAC NameN-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromobenzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCN(Cc2ccccc2)C1)c1ccc(Br)cc1
InChIInChI=1S/C17H19BrN2O2S/c18-15-6-8-17(9-7-15)23(21,22)19-16-10-11-20(13-16)12-14-4-2-1-3-5-14/h1-9,16,19H,10-13H2/t16-/m0/s1
InChIKeyIIDRPSSKFQUUIN-INIZCTEOSA-N
XLogP3.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-benzylpyrrolidin-3-yl)benzenesulfonamide
CID 51169833
N-(1-benzylpyrrolidin-3-yl)-4-iodobenzenesulfonamide;hydrochloride
CID 53421091
N-(1-benzylpyrrolidin-3-yl)-2-bromobenzenesulfonamide
CID 5147376
3-N-(1-benzylpyrrolidin-3-yl)benzene-1,3-disulfonamide
CID 55512031
4-[(1-benzylpyrrolidin-3-yl)sulfamoyl]-2-chlorobenzoic acid
CID 113437746
N-[(3R)-1-benzylpyrrolidin-3-yl]-6-(dimethylamino)pyridine-3-sulfonamide
CID 166097329
N-(1-benzylpyrrolidin-3-yl)naphthalene-1-sulfonamide
CID 3791981
N-(1-benzylazetidin-3-yl)-4-methylbenzenesulfonamide
CID 11324550
6-[3-[(4-bromophenyl)sulfonylamino]pyrrolidin-1-yl]hexanoic acid
CID 139613526
N-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 25042421
N-(1-benzylpiperidin-4-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 46823353
4-acetyl-N-(1-benzylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 42913092

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromobenzenesulfonamide?
The IUPAC name of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromobenzenesulfonamide (CID 40783049) is N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromobenzenesulfonamide.
What is the SMILES notation for N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromobenzenesulfonamide?
The canonical SMILES for N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromobenzenesulfonamide is O=S(=O)(N[C@H]1CCN(Cc2ccccc2)C1)c1ccc(Br)cc1.
What is the InChIKey of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromobenzenesulfonamide?
The InChIKey is IIDRPSSKFQUUIN-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19BrN2O2S/c18-15-6-8-17(9-7-15)23(21,22)19-16-10-11-20(13-16)12-14-4-2-1-3-5-14/h1-9,16,19H,10-13H2/t16-/m0/s1.
What are the key properties of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromobenzenesulfonamide?
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromobenzenesulfonamide has a molecular weight of 395.32 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromobenzenesulfonamide is sourced from PubChem (CID 40783049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).