4-bromo-N-[5-(morpholine-4-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide

C21H25BrN4O4S — CID 46333177

IUPAC4-bromo-N-[5-(morpholine-4-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide
SMILESO=C(c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(Br)cc2)c1)N1CCOCC1
InChIInChI=1S/C21H25BrN4O4S/c22-17-2-4-18(5-3-17)31(28,29)24-19-15-16(21(27)26-11-13-30-14-12-26)1-6-20(19)25-9-7-23-8-10-25/h1-6,15,23-24H,7-14H2
InChIKeyCIQBQZJMSXIFRY-UHFFFAOYSA-N
MW509.43 g/mol
LogP2.13
Rot. Bonds5

About 4-bromo-N-[5-(morpholine-4-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide

4-bromo-N-[5-(morpholine-4-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide (PubChem CID 46333177) has the molecular formula C21H25BrN4O4S and a molecular weight of 509.43 g/mol. Its IUPAC name is 4-bromo-N-[5-(morpholine-4-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[5-(morpholine-4-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide
PubChem CID46333177
Molecular FormulaC21H25BrN4O4S
Molecular Weight509.43 g/mol
Exact Mass508.08
IUPAC Name4-bromo-N-[5-(morpholine-4-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide
SMILESO=C(c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(Br)cc2)c1)N1CCOCC1
InChIInChI=1S/C21H25BrN4O4S/c22-17-2-4-18(5-3-17)31(28,29)24-19-15-16(21(27)26-11-13-30-14-12-26)1-6-20(19)25-9-7-23-8-10-25/h1-6,15,23-24H,7-14H2
InChIKeyCIQBQZJMSXIFRY-UHFFFAOYSA-N
XLogP2.13
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.43
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-[5-(morpholine-4-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide
CID 46333186
4-fluoro-N-[5-(3-methylpiperidine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide
CID 46333184
4-chloro-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058952
3-[(4-fluorophenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid
CID 46292418
3-[(4-bromophenyl)sulfonylamino]-N,N-diethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146058882
4-methyl-N-[5-(4-methylpiperidine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058991
N-[5-[(3S)-3-methylpiperidine-1-carbonyl]-2-piperazin-1-ylphenyl]-4-propylbenzenesulfonamide
CID 92872204
2,4-dimethyl-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 46333360
N-[5-(azepane-1-carbonyl)-2-piperazin-1-ylphenyl]-4-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146059195
4-chloro-N-[2-methyl-5-(morpholine-4-carbonyl)phenyl]benzenesulfonamide
CID 99637235
2,5-difluoro-4-[[4-(morpholine-4-carbonyl)phenyl]sulfonylamino]benzoic acid
CID 130296898
N-(5-bromo-2-morpholin-4-ylphenyl)-4-(propan-2-ylsulfamoyl)benzamide
CID 55363787

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-(morpholine-4-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[5-(morpholine-4-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide (CID 46333177) is 4-bromo-N-[5-(morpholine-4-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[5-(morpholine-4-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[5-(morpholine-4-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide is O=C(c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(Br)cc2)c1)N1CCOCC1.
What is the InChIKey of 4-bromo-N-[5-(morpholine-4-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide?
The InChIKey is CIQBQZJMSXIFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O4S/c22-17-2-4-18(5-3-17)31(28,29)24-19-15-16(21(27)26-11-13-30-14-12-26)1-6-20(19)25-9-7-23-8-10-25/h1-6,15,23-24H,7-14H2.
What are the key properties of 4-bromo-N-[5-(morpholine-4-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide?
4-bromo-N-[5-(morpholine-4-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide has a molecular weight of 509.43 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-(morpholine-4-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide is sourced from PubChem (CID 46333177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).