4-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]benzenesulfonamide

C14H22ClN3O2S — CID 91922806

IUPAC4-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]benzenesulfonamide
SMILESCN(C)C[C@@H]1CN(C)C[C@H]1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H22ClN3O2S/c1-17(2)8-11-9-18(3)10-14(11)16-21(19,20)13-6-4-12(15)5-7-13/h4-7,11,14,16H,8-10H2,1-3H3/t11-,14-/m1/s1
InChIKeyRSYIACVGOXJNKH-BXUZGUMPSA-N
MW331.87 g/mol
LogP1.11
Rot. Bonds5

About 4-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]benzenesulfonamide

4-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]benzenesulfonamide (PubChem CID 91922806) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]benzenesulfonamide
PubChem CID91922806
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Name4-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]benzenesulfonamide
SMILESCN(C)C[C@@H]1CN(C)C[C@H]1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H22ClN3O2S/c1-17(2)8-11-9-18(3)10-14(11)16-21(19,20)13-6-4-12(15)5-7-13/h4-7,11,14,16H,8-10H2,1-3H3/t11-,14-/m1/s1
InChIKeyRSYIACVGOXJNKH-BXUZGUMPSA-N
XLogP1.11
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]benzenesulfonamide (CID 91922806) is 4-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]benzenesulfonamide is CN(C)C[C@@H]1CN(C)C[C@H]1NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is RSYIACVGOXJNKH-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c1-17(2)8-11-9-18(3)10-14(11)16-21(19,20)13-6-4-12(15)5-7-13/h4-7,11,14,16H,8-10H2,1-3H3/t11-,14-/m1/s1.
What are the key properties of 4-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]benzenesulfonamide?
4-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 331.87 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 91922806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).