N-[6-(5-aminopentylamino)-1-[(4-bromophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide

C23H28BrN5O4S — CID 166631746

IUPACN-[6-(5-aminopentylamino)-1-[(4-bromophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide
SMILESCN(c1c(NCCCCCN)n(Cc2ccc(Br)cc2)c(=O)[nH]c1=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H28BrN5O4S/c1-28(34(32,33)19-8-4-2-5-9-19)20-21(26-15-7-3-6-14-25)29(23(31)27-22(20)30)16-17-10-12-18(24)13-11-17/h2,4-5,8-13,26H,3,6-7,14-16,25H2,1H3,(H,27,30,31)
InChIKeyLXCBQXAIJKRFEX-UHFFFAOYSA-N
MW550.48 g/mol
LogP2.71
Rot. Bonds11

About N-[6-(5-aminopentylamino)-1-[(4-bromophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide

N-[6-(5-aminopentylamino)-1-[(4-bromophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide (PubChem CID 166631746) has the molecular formula C23H28BrN5O4S and a molecular weight of 550.48 g/mol. Its IUPAC name is N-[6-(5-aminopentylamino)-1-[(4-bromophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-(5-aminopentylamino)-1-[(4-bromophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide
PubChem CID166631746
Molecular FormulaC23H28BrN5O4S
Molecular Weight550.48 g/mol
Exact Mass549.10
IUPAC NameN-[6-(5-aminopentylamino)-1-[(4-bromophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide
SMILESCN(c1c(NCCCCCN)n(Cc2ccc(Br)cc2)c(=O)[nH]c1=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H28BrN5O4S/c1-28(34(32,33)19-8-4-2-5-9-19)20-21(26-15-7-3-6-14-25)29(23(31)27-22(20)30)16-17-10-12-18(24)13-11-17/h2,4-5,8-13,26H,3,6-7,14-16,25H2,1H3,(H,27,30,31)
InChIKeyLXCBQXAIJKRFEX-UHFFFAOYSA-N
XLogP2.71
TPSA130.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.48
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(5-aminopentylamino)-1-[(4-bromophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[6-(5-aminopentylamino)-1-[(4-bromophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide (CID 166631746) is N-[6-(5-aminopentylamino)-1-[(4-bromophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[6-(5-aminopentylamino)-1-[(4-bromophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[6-(5-aminopentylamino)-1-[(4-bromophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide is CN(c1c(NCCCCCN)n(Cc2ccc(Br)cc2)c(=O)[nH]c1=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[6-(5-aminopentylamino)-1-[(4-bromophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide?
The InChIKey is LXCBQXAIJKRFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN5O4S/c1-28(34(32,33)19-8-4-2-5-9-19)20-21(26-15-7-3-6-14-25)29(23(31)27-22(20)30)16-17-10-12-18(24)13-11-17/h2,4-5,8-13,26H,3,6-7,14-16,25H2,1H3,(H,27,30,31).
What are the key properties of N-[6-(5-aminopentylamino)-1-[(4-bromophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide?
N-[6-(5-aminopentylamino)-1-[(4-bromophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide has a molecular weight of 550.48 g/mol, XLogP of 2.71, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5-aminopentylamino)-1-[(4-bromophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 166631746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).