4-bromo-2,5-dimethoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride

C14H22BrClN2O4S — CID 120707894

IUPAC4-bromo-2,5-dimethoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCOc1cc(S(=O)(=O)NCC2CCCNC2)c(OC)cc1Br.Cl
InChIInChI=1S/C14H21BrN2O4S.ClH/c1-20-12-7-14(13(21-2)6-11(12)15)22(18,19)17-9-10-4-3-5-16-8-10;/h6-7,10,16-17H,3-5,8-9H2,1-2H3;1H
InChIKeyDBWDWRNSUSIIDL-UHFFFAOYSA-N
MW429.76 g/mol
LogP2.17
Rot. Bonds6

About 4-bromo-2,5-dimethoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride

4-bromo-2,5-dimethoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride (PubChem CID 120707894) has the molecular formula C14H22BrClN2O4S and a molecular weight of 429.76 g/mol. Its IUPAC name is 4-bromo-2,5-dimethoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-2,5-dimethoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
PubChem CID120707894
Molecular FormulaC14H22BrClN2O4S
Molecular Weight429.76 g/mol
Exact Mass428.02
IUPAC Name4-bromo-2,5-dimethoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCOc1cc(S(=O)(=O)NCC2CCCNC2)c(OC)cc1Br.Cl
InChIInChI=1S/C14H21BrN2O4S.ClH/c1-20-12-7-14(13(21-2)6-11(12)15)22(18,19)17-9-10-4-3-5-16-8-10;/h6-7,10,16-17H,3-5,8-9H2,1-2H3;1H
InChIKeyDBWDWRNSUSIIDL-UHFFFAOYSA-N
XLogP2.17
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.76
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-5-chloro-4-methoxy-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide
CID 124686383
4-methoxy-2-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968409
4-methoxy-2-methyl-N-(piperidin-3-ylmethyl)-5-propan-2-ylbenzenesulfonamide
CID 120707882
4-bromo-5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120707871
4-bromo-5-fluoro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 120709577
2-methoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120720923
4-methoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968609
3-bromo-5-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 120707868
5-bromo-2-chloro-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide
CID 124698506
5-bromo-2-chloro-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 119968718
2-bromo-3-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 119968293
2-bromo-4,5-dimethoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 104982732

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-dimethoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 4-bromo-2,5-dimethoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride (CID 120707894) is 4-bromo-2,5-dimethoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-bromo-2,5-dimethoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-bromo-2,5-dimethoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride is COc1cc(S(=O)(=O)NCC2CCCNC2)c(OC)cc1Br.Cl.
What is the InChIKey of 4-bromo-2,5-dimethoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
The InChIKey is DBWDWRNSUSIIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O4S.ClH/c1-20-12-7-14(13(21-2)6-11(12)15)22(18,19)17-9-10-4-3-5-16-8-10;/h6-7,10,16-17H,3-5,8-9H2,1-2H3;1H.
What are the key properties of 4-bromo-2,5-dimethoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
4-bromo-2,5-dimethoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride has a molecular weight of 429.76 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-dimethoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120707894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).