3-bromo-4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide

C12H17BrN2O4S — CID 43597234

IUPAC3-bromo-4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC2CNC[C@@H]2OC)cc1Br
InChIInChI=1S/C12H17BrN2O4S/c1-18-11-4-3-8(5-9(11)13)20(16,17)15-10-6-14-7-12(10)19-2/h3-5,10,12,14-15H,6-7H2,1-2H3/t10?,12-/m0/s1
InChIKeyYBRXQQIVVANDOQ-KFJBMODSSA-N
MW365.25 g/mol
LogP0.72
Rot. Bonds5

About 3-bromo-4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide

3-bromo-4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide (PubChem CID 43597234) has the molecular formula C12H17BrN2O4S and a molecular weight of 365.25 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide
PubChem CID43597234
Molecular FormulaC12H17BrN2O4S
Molecular Weight365.25 g/mol
Exact Mass364.01
IUPAC Name3-bromo-4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC2CNC[C@@H]2OC)cc1Br
InChIInChI=1S/C12H17BrN2O4S/c1-18-11-4-3-8(5-9(11)13)20(16,17)15-10-6-14-7-12(10)19-2/h3-5,10,12,14-15H,6-7H2,1-2H3/t10?,12-/m0/s1
InChIKeyYBRXQQIVVANDOQ-KFJBMODSSA-N
XLogP0.72
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-difluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide
CID 43597244
3-bromo-N-(2-hydroxycyclohexyl)-4-methoxybenzenesulfonamide
CID 62359246
2-bromo-4-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide
CID 61142760
3-bromo-4-methoxy-N-[4-(methylamino)cyclohexyl]benzenesulfonamide
CID 79118101
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-bromo-4-methoxybenzenesulfonamide
CID 1092308
N-(4-aminocyclohexyl)-3-bromo-4-methoxybenzenesulfonamide
CID 62319082
4-bromo-2-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide
CID 104889684
2,5-difluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide
CID 43597247
N-[2-(aminomethyl)cyclopentyl]-3-bromo-4-methoxybenzenesulfonamide;hydrochloride
CID 119985927
N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-methoxy-3-methylbenzenesulfonamide
CID 43597328
4-bromo-3-methoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120724741
4-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-2-nitrobenzenesulfonamide
CID 43597115

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 3-bromo-4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide (CID 43597234) is 3-bromo-4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide is COc1ccc(S(=O)(=O)NC2CNC[C@@H]2OC)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is YBRXQQIVVANDOQ-KFJBMODSSA-N. The full InChI is InChI=1S/C12H17BrN2O4S/c1-18-11-4-3-8(5-9(11)13)20(16,17)15-10-6-14-7-12(10)19-2/h3-5,10,12,14-15H,6-7H2,1-2H3/t10?,12-/m0/s1.
What are the key properties of 3-bromo-4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide?
3-bromo-4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 365.25 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 43597234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).