2-bromo-5-methoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide

C12H17BrN2O3S — CID 124625915

IUPAC2-bromo-5-methoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide
SMILESCOc1ccc(Br)c(S(=O)(=O)N[C@H]2CCCNC2)c1
InChIInChI=1S/C12H17BrN2O3S/c1-18-10-4-5-11(13)12(7-10)19(16,17)15-9-3-2-6-14-8-9/h4-5,7,9,14-15H,2-3,6,8H2,1H3/t9-/m0/s1
InChIKeyQRIXDLKXJUAZRW-VIFPVBQESA-N
MW349.25 g/mol
LogP1.49
Rot. Bonds4

About 2-bromo-5-methoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide

2-bromo-5-methoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide (PubChem CID 124625915) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 2-bromo-5-methoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-methoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide
PubChem CID124625915
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name2-bromo-5-methoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide
SMILESCOc1ccc(Br)c(S(=O)(=O)N[C@H]2CCCNC2)c1
InChIInChI=1S/C12H17BrN2O3S/c1-18-10-4-5-11(13)12(7-10)19(16,17)15-9-3-2-6-14-8-9/h4-5,7,9,14-15H,2-3,6,8H2,1H3/t9-/m0/s1
InChIKeyQRIXDLKXJUAZRW-VIFPVBQESA-N
XLogP1.49
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dibromo-N-[(3R)-piperidin-3-yl]benzenesulfonamide
CID 95400193
2-bromo-4,5-dimethoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 104982732
2,5-dibromo-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716620
2,5-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 79686260
4-methoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964408
2-bromo-4-methyl-N-piperidin-3-ylbenzenesulfonamide
CID 55204708
2-bromo-4-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716767
5-bromo-2,4-difluoro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 166174754
4-bromo-3-methyl-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964198
2-bromo-4-methoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120725133
2,5-dichloro-4-methoxy-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964367
3-bromo-2-fluoro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 120707137

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide?
The IUPAC name of 2-bromo-5-methoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide (CID 124625915) is 2-bromo-5-methoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-5-methoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide?
The canonical SMILES for 2-bromo-5-methoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide is COc1ccc(Br)c(S(=O)(=O)N[C@H]2CCCNC2)c1.
What is the InChIKey of 2-bromo-5-methoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide?
The InChIKey is QRIXDLKXJUAZRW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-18-10-4-5-11(13)12(7-10)19(16,17)15-9-3-2-6-14-8-9/h4-5,7,9,14-15H,2-3,6,8H2,1H3/t9-/m0/s1.
What are the key properties of 2-bromo-5-methoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide?
2-bromo-5-methoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide has a molecular weight of 349.25 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 124625915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).