3-bromo-5-methoxy-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide

C12H17BrN2O3S — CID 120709910

IUPAC3-bromo-5-methoxy-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
SMILESCOc1cc(Br)cc(S(=O)(=O)N(C)C2CCNC2)c1
InChIInChI=1S/C12H17BrN2O3S/c1-15(10-3-4-14-8-10)19(16,17)12-6-9(13)5-11(7-12)18-2/h5-7,10,14H,3-4,8H2,1-2H3
InChIKeyIOORJPFJVSKRCU-UHFFFAOYSA-N
MW349.25 g/mol
LogP1.44
Rot. Bonds4

About 3-bromo-5-methoxy-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide

3-bromo-5-methoxy-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide (PubChem CID 120709910) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 3-bromo-5-methoxy-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-5-methoxy-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
PubChem CID120709910
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name3-bromo-5-methoxy-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
SMILESCOc1cc(Br)cc(S(=O)(=O)N(C)C2CCNC2)c1
InChIInChI=1S/C12H17BrN2O3S/c1-15(10-3-4-14-8-10)19(16,17)12-6-9(13)5-11(7-12)18-2/h5-7,10,14H,3-4,8H2,1-2H3
InChIKeyIOORJPFJVSKRCU-UHFFFAOYSA-N
XLogP1.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-methoxy-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 120712674
3-bromo-4-methoxy-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63297854
6-bromo-N-methyl-N-pyrrolidin-3-ylnaphthalene-2-sulfonamide;hydrochloride
CID 120709882
2,4-dimethoxy-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63298346
N-methyl-N-[(3S)-pyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 44592154
4-fluoro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 60807173
3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119978738
4-chloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63298347
N-methyl-N-pyrrolidin-3-yl-4-(trifluoromethoxy)benzenesulfonamide
CID 63298210
N-cyclopropyl-2,4,6-trimethoxy-N-pyrrolidin-3-ylbenzenesulfonamide
CID 120875651
5-bromo-2,4-dichloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 120709937
1-(3-methoxyphenyl)-N-methyl-N-pyrrolidin-3-ylmethanesulfonamide
CID 119978714

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide?
The IUPAC name of 3-bromo-5-methoxy-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide (CID 120709910) is 3-bromo-5-methoxy-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-5-methoxy-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide?
The canonical SMILES for 3-bromo-5-methoxy-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide is COc1cc(Br)cc(S(=O)(=O)N(C)C2CCNC2)c1.
What is the InChIKey of 3-bromo-5-methoxy-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide?
The InChIKey is IOORJPFJVSKRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-15(10-3-4-14-8-10)19(16,17)12-6-9(13)5-11(7-12)18-2/h5-7,10,14H,3-4,8H2,1-2H3.
What are the key properties of 3-bromo-5-methoxy-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide?
3-bromo-5-methoxy-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide has a molecular weight of 349.25 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide is sourced from PubChem (CID 120709910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).