4-bromo-N-(2-methoxyethyl)-3-(4-methylsulfonylpiperazine-1-carbonyl)benzenesulfonamide

C15H22BrN3O6S2 — CID 55822310

IUPAC4-bromo-N-(2-methoxyethyl)-3-(4-methylsulfonylpiperazine-1-carbonyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(Br)c(C(=O)N2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C15H22BrN3O6S2/c1-25-10-5-17-27(23,24)12-3-4-14(16)13(11-12)15(20)18-6-8-19(9-7-18)26(2,21)22/h3-4,11,17H,5-10H2,1-2H3
InChIKeyYPWQLJXAOLCPIP-UHFFFAOYSA-N
MW484.39 g/mol
LogP0.09
Rot. Bonds7

About 4-bromo-N-(2-methoxyethyl)-3-(4-methylsulfonylpiperazine-1-carbonyl)benzenesulfonamide

4-bromo-N-(2-methoxyethyl)-3-(4-methylsulfonylpiperazine-1-carbonyl)benzenesulfonamide (PubChem CID 55822310) has the molecular formula C15H22BrN3O6S2 and a molecular weight of 484.39 g/mol. Its IUPAC name is 4-bromo-N-(2-methoxyethyl)-3-(4-methylsulfonylpiperazine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(2-methoxyethyl)-3-(4-methylsulfonylpiperazine-1-carbonyl)benzenesulfonamide
PubChem CID55822310
Molecular FormulaC15H22BrN3O6S2
Molecular Weight484.39 g/mol
Exact Mass483.01
IUPAC Name4-bromo-N-(2-methoxyethyl)-3-(4-methylsulfonylpiperazine-1-carbonyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(Br)c(C(=O)N2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C15H22BrN3O6S2/c1-25-10-5-17-27(23,24)12-3-4-14(16)13(11-12)15(20)18-6-8-19(9-7-18)26(2,21)22/h3-4,11,17H,5-10H2,1-2H3
InChIKeyYPWQLJXAOLCPIP-UHFFFAOYSA-N
XLogP0.09
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[[2-bromo-5-(2-methoxyethylsulfamoyl)benzoyl]amino]acetate
CID 56543594
2-bromo-5-(2-methoxyethylsulfamoyl)-N-(1-methoxypropan-2-yl)benzamide
CID 43006104
3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
CID 55979736
N-(2-methoxyethyl)-4-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 119542809
4-(4-acetylpiperazine-1-carbonyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 34840068
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
CID 120656528
N-(2-methoxyethyl)-3-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 43017406
2-bromo-5-(2-methoxyethylsulfamoyl)-N-[(4-methylphenyl)methyl]benzamide
CID 31541929
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 119516887
N-(2-methoxyethyl)-4-methyl-3-[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55949058
N-(2-methoxyethyl)-4-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55347495
2-bromo-5-(2-methoxyethylsulfamoyl)-N-[(2-methylphenyl)methyl]benzamide
CID 39731459

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-methoxyethyl)-3-(4-methylsulfonylpiperazine-1-carbonyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(2-methoxyethyl)-3-(4-methylsulfonylpiperazine-1-carbonyl)benzenesulfonamide (CID 55822310) is 4-bromo-N-(2-methoxyethyl)-3-(4-methylsulfonylpiperazine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(2-methoxyethyl)-3-(4-methylsulfonylpiperazine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(2-methoxyethyl)-3-(4-methylsulfonylpiperazine-1-carbonyl)benzenesulfonamide is COCCNS(=O)(=O)c1ccc(Br)c(C(=O)N2CCN(S(C)(=O)=O)CC2)c1.
What is the InChIKey of 4-bromo-N-(2-methoxyethyl)-3-(4-methylsulfonylpiperazine-1-carbonyl)benzenesulfonamide?
The InChIKey is YPWQLJXAOLCPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O6S2/c1-25-10-5-17-27(23,24)12-3-4-14(16)13(11-12)15(20)18-6-8-19(9-7-18)26(2,21)22/h3-4,11,17H,5-10H2,1-2H3.
What are the key properties of 4-bromo-N-(2-methoxyethyl)-3-(4-methylsulfonylpiperazine-1-carbonyl)benzenesulfonamide?
4-bromo-N-(2-methoxyethyl)-3-(4-methylsulfonylpiperazine-1-carbonyl)benzenesulfonamide has a molecular weight of 484.39 g/mol, XLogP of 0.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-methoxyethyl)-3-(4-methylsulfonylpiperazine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 55822310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).