2,5-dibromo-N-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide

C20H23Br2NO4S — CID 46902133

IUPAC2,5-dibromo-N-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(C2CCCC2)S(=O)(=O)c2cc(Br)ccc2Br)c(OC)c1
InChIInChI=1S/C20H23Br2NO4S/c1-26-17-9-7-14(19(12-17)27-2)13-23(16-5-3-4-6-16)28(24,25)20-11-15(21)8-10-18(20)22/h7-12,16H,3-6,13H2,1-2H3
InChIKeyRRPPYGMQDRCLLI-UHFFFAOYSA-N
MW533.28 g/mol
LogP5.36
Rot. Bonds7

About 2,5-dibromo-N-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide

2,5-dibromo-N-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide (PubChem CID 46902133) has the molecular formula C20H23Br2NO4S and a molecular weight of 533.28 g/mol. Its IUPAC name is 2,5-dibromo-N-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide
PubChem CID46902133
Molecular FormulaC20H23Br2NO4S
Molecular Weight533.28 g/mol
Exact Mass530.97
IUPAC Name2,5-dibromo-N-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(C2CCCC2)S(=O)(=O)c2cc(Br)ccc2Br)c(OC)c1
InChIInChI=1S/C20H23Br2NO4S/c1-26-17-9-7-14(19(12-17)27-2)13-23(16-5-3-4-6-16)28(24,25)20-11-15(21)8-10-18(20)22/h7-12,16H,3-6,13H2,1-2H3
InChIKeyRRPPYGMQDRCLLI-UHFFFAOYSA-N
XLogP5.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.28
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide (CID 46902133) is 2,5-dibromo-N-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide is COc1ccc(CN(C2CCCC2)S(=O)(=O)c2cc(Br)ccc2Br)c(OC)c1.
What is the InChIKey of 2,5-dibromo-N-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is RRPPYGMQDRCLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Br2NO4S/c1-26-17-9-7-14(19(12-17)27-2)13-23(16-5-3-4-6-16)28(24,25)20-11-15(21)8-10-18(20)22/h7-12,16H,3-6,13H2,1-2H3.
What are the key properties of 2,5-dibromo-N-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide?
2,5-dibromo-N-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 533.28 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 46902133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).