2-bromo-4,5-dimethoxy-N-(1-methylsulfonylpiperidin-4-yl)benzenesulfonamide

C14H21BrN2O6S2 — CID 30808178

IUPAC2-bromo-4,5-dimethoxy-N-(1-methylsulfonylpiperidin-4-yl)benzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)NC2CCN(S(C)(=O)=O)CC2)cc1OC
InChIInChI=1S/C14H21BrN2O6S2/c1-22-12-8-11(15)14(9-13(12)23-2)25(20,21)16-10-4-6-17(7-5-10)24(3,18)19/h8-10,16H,4-7H2,1-3H3
InChIKeyRMVCGOSOVQHOPQ-UHFFFAOYSA-N
MW457.37 g/mol
LogP1.17
Rot. Bonds6

About 2-bromo-4,5-dimethoxy-N-(1-methylsulfonylpiperidin-4-yl)benzenesulfonamide

2-bromo-4,5-dimethoxy-N-(1-methylsulfonylpiperidin-4-yl)benzenesulfonamide (PubChem CID 30808178) has the molecular formula C14H21BrN2O6S2 and a molecular weight of 457.37 g/mol. Its IUPAC name is 2-bromo-4,5-dimethoxy-N-(1-methylsulfonylpiperidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4,5-dimethoxy-N-(1-methylsulfonylpiperidin-4-yl)benzenesulfonamide
PubChem CID30808178
Molecular FormulaC14H21BrN2O6S2
Molecular Weight457.37 g/mol
Exact Mass456.00
IUPAC Name2-bromo-4,5-dimethoxy-N-(1-methylsulfonylpiperidin-4-yl)benzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)NC2CCN(S(C)(=O)=O)CC2)cc1OC
InChIInChI=1S/C14H21BrN2O6S2/c1-22-12-8-11(15)14(9-13(12)23-2)25(20,21)16-10-4-6-17(7-5-10)24(3,18)19/h8-10,16H,4-7H2,1-3H3
InChIKeyRMVCGOSOVQHOPQ-UHFFFAOYSA-N
XLogP1.17
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-Bromo-4,5-dimethoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 45835976
1-(3,4-Dimethoxybenzenesulfonyl)piperidin-4-amine
CID 28804129
2-bromo-4,5-dimethoxy-N-methylbenzene-1-sulfonamide
CID 9186307
2-Bromo-4,5-dimethoxy-1-[(4-methylpiperazinyl)sulfonyl]benzene
CID 1184066
4-(2-Bromo-4,5-dimethoxyphenyl)sulfonylmorpholine
CID 990999
2-bromo-4,5-dimethoxy-N-prop-2-ynylbenzenesulfonamide
CID 9188259
1H-Pyrrole, 1-[(2-bromo-4,5-dimethoxyphenyl)sulfonyl]-2,5-dihydro-
CID 12192976
N-allyl-2-bromo-4,5-dimethoxybenzenesulfonamide
CID 60664998
2-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4,5-dimethoxy-N-methylbenzenesulfonamide
CID 102413535
1-(2-Bromo-4,5-dimethoxyphenyl)sulfonyl-3-methyl-2,5-dihydropyrrole
CID 129861366
2-bromo-4,5-dimethoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide
CID 30599620
N-[1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanesulfonamide
CID 35331804

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,5-dimethoxy-N-(1-methylsulfonylpiperidin-4-yl)benzenesulfonamide?
The IUPAC name of 2-bromo-4,5-dimethoxy-N-(1-methylsulfonylpiperidin-4-yl)benzenesulfonamide (CID 30808178) is 2-bromo-4,5-dimethoxy-N-(1-methylsulfonylpiperidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4,5-dimethoxy-N-(1-methylsulfonylpiperidin-4-yl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4,5-dimethoxy-N-(1-methylsulfonylpiperidin-4-yl)benzenesulfonamide is COc1cc(Br)c(S(=O)(=O)NC2CCN(S(C)(=O)=O)CC2)cc1OC.
What is the InChIKey of 2-bromo-4,5-dimethoxy-N-(1-methylsulfonylpiperidin-4-yl)benzenesulfonamide?
The InChIKey is RMVCGOSOVQHOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O6S2/c1-22-12-8-11(15)14(9-13(12)23-2)25(20,21)16-10-4-6-17(7-5-10)24(3,18)19/h8-10,16H,4-7H2,1-3H3.
What are the key properties of 2-bromo-4,5-dimethoxy-N-(1-methylsulfonylpiperidin-4-yl)benzenesulfonamide?
2-bromo-4,5-dimethoxy-N-(1-methylsulfonylpiperidin-4-yl)benzenesulfonamide has a molecular weight of 457.37 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,5-dimethoxy-N-(1-methylsulfonylpiperidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 30808178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).