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

C12H16BrClN2O2S — CID 124698506

IUPAC5-bromo-2-chloro-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@H]1CCCNC1)c1cc(Br)ccc1Cl
InChIInChI=1S/C12H16BrClN2O2S/c13-10-3-4-11(14)12(6-10)19(17,18)16-8-9-2-1-5-15-7-9/h3-4,6,9,15-16H,1-2,5,7-8H2/t9-/m0/s1
InChIKeyTWXTVMVAWWTDSX-VIFPVBQESA-N
MW367.70 g/mol
LogP2.38
Rot. Bonds4

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

5-bromo-2-chloro-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide (PubChem CID 124698506) has the molecular formula C12H16BrClN2O2S and a molecular weight of 367.70 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide
PubChem CID124698506
Molecular FormulaC12H16BrClN2O2S
Molecular Weight367.70 g/mol
Exact Mass365.98
IUPAC Name5-bromo-2-chloro-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@H]1CCCNC1)c1cc(Br)ccc1Cl
InChIInChI=1S/C12H16BrClN2O2S/c13-10-3-4-11(14)12(6-10)19(17,18)16-8-9-2-1-5-15-7-9/h3-4,6,9,15-16H,1-2,5,7-8H2/t9-/m0/s1
InChIKeyTWXTVMVAWWTDSX-VIFPVBQESA-N
XLogP2.38
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.70
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-chloro-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 119968718
3-bromo-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968615
4-bromo-5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120707871
5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120893998
5-bromo-2-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120720902
2-bromo-5-chloro-4-methoxy-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide
CID 124686383
4-bromo-2-chloro-N-(cyclopentylmethyl)benzenesulfonamide
CID 46406690
5-bromo-2-methyl-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 63629233
2-bromo-6-chloro-4-fluoro-N-[[(3R)-piperidin-3-yl]methyl]benzenesulfonamide
CID 124696739
5-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 120707862
2-bromo-3-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 119968293
3-chloro-2-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 119968274

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 5-bromo-2-chloro-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide (CID 124698506) is 5-bromo-2-chloro-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 5-bromo-2-chloro-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide is O=S(=O)(NC[C@H]1CCCNC1)c1cc(Br)ccc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide?
The InChIKey is TWXTVMVAWWTDSX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16BrClN2O2S/c13-10-3-4-11(14)12(6-10)19(17,18)16-8-9-2-1-5-15-7-9/h3-4,6,9,15-16H,1-2,5,7-8H2/t9-/m0/s1.
What are the key properties of 5-bromo-2-chloro-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide?
5-bromo-2-chloro-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide has a molecular weight of 367.70 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 124698506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).