N-[1-[(4-bromophenyl)methyl]-6-[3-(methylamino)propylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide

C22H26BrN5O4S — CID 154572790

IUPACN-[1-[(4-bromophenyl)methyl]-6-[3-(methylamino)propylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide
SMILESCNCCCNc1c(N(C)S(=O)(=O)c2ccccc2)c(=O)[nH]c(=O)n1Cc1ccc(Br)cc1
InChIInChI=1S/C22H26BrN5O4S/c1-24-13-6-14-25-20-19(27(2)33(31,32)18-7-4-3-5-8-18)21(29)26-22(30)28(20)15-16-9-11-17(23)12-10-16/h3-5,7-12,24-25H,6,13-15H2,1-2H3,(H,26,29,30)
InChIKeyQIFWEJFIKAQPPP-UHFFFAOYSA-N
MW536.45 g/mol
LogP2.19
Rot. Bonds10

About N-[1-[(4-bromophenyl)methyl]-6-[3-(methylamino)propylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide

N-[1-[(4-bromophenyl)methyl]-6-[3-(methylamino)propylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide (PubChem CID 154572790) has the molecular formula C22H26BrN5O4S and a molecular weight of 536.45 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]-6-[3-(methylamino)propylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]-6-[3-(methylamino)propylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide
PubChem CID154572790
Molecular FormulaC22H26BrN5O4S
Molecular Weight536.45 g/mol
Exact Mass535.09
IUPAC NameN-[1-[(4-bromophenyl)methyl]-6-[3-(methylamino)propylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide
SMILESCNCCCNc1c(N(C)S(=O)(=O)c2ccccc2)c(=O)[nH]c(=O)n1Cc1ccc(Br)cc1
InChIInChI=1S/C22H26BrN5O4S/c1-24-13-6-14-25-20-19(27(2)33(31,32)18-7-4-3-5-8-18)21(29)26-22(30)28(20)15-16-9-11-17(23)12-10-16/h3-5,7-12,24-25H,6,13-15H2,1-2H3,(H,26,29,30)
InChIKeyQIFWEJFIKAQPPP-UHFFFAOYSA-N
XLogP2.19
TPSA116.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.45
LogP ≤ 52.19
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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Related Compounds

N-(6-Amino-1-Benzyl-2,4-Dioxo-1,2,3,4-Tetrahydropyrimidin-5-Yl)-4-Fluoro-N-Methylbenzenesulfonamide
CID 66553090
N-(6-Amino-1-Benzyl-2,4-Dioxo-1,2,3,4-Tetrahydropyrimidin-5-Yl)-N-Methylbenzenesulfonamide
CID 66553086
N-(6-Amino-1-(4-Bromobenzyl)-2,4-Dioxo-1,2,3,4-Tetrahydropyrimidin-5-Yl)-N-Methylbenzenesulfonamide
CID 124201623
RmlA-IN-2
CID 154572775
N-(6-Amino-1-Benzyl-2,4-Dioxo-1,2,3,4-Tetrahydropyrimidin-5-Yl)-N,3-Dimethylbenzenesulfonamide
CID 66553091
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethylbenzenesulfonamide
CID 71463473
N-[6-(5-aminopentylamino)-1-[(4-bromophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide
CID 166631746
N-[1-[(4-bromophenyl)methyl]-6-[2-(methylamino)ethylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide
CID 166636102
N-(6-Amino-1-Benzyl-2,4-Dioxo-1,2,3,4-Tetrahydropyrimidin-5-Yl)benzenesulfonamide
CID 66553087
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-propylbenzenesulfonamide
CID 71463474
2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-methylacetamide
CID 1329684
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 16258667

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]-6-[3-(methylamino)propylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]-6-[3-(methylamino)propylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide (CID 154572790) is N-[1-[(4-bromophenyl)methyl]-6-[3-(methylamino)propylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]-6-[3-(methylamino)propylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]-6-[3-(methylamino)propylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide is CNCCCNc1c(N(C)S(=O)(=O)c2ccccc2)c(=O)[nH]c(=O)n1Cc1ccc(Br)cc1.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]-6-[3-(methylamino)propylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide?
The InChIKey is QIFWEJFIKAQPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN5O4S/c1-24-13-6-14-25-20-19(27(2)33(31,32)18-7-4-3-5-8-18)21(29)26-22(30)28(20)15-16-9-11-17(23)12-10-16/h3-5,7-12,24-25H,6,13-15H2,1-2H3,(H,26,29,30).
What are the key properties of N-[1-[(4-bromophenyl)methyl]-6-[3-(methylamino)propylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide?
N-[1-[(4-bromophenyl)methyl]-6-[3-(methylamino)propylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide has a molecular weight of 536.45 g/mol, XLogP of 2.19, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenyl)methyl]-6-[3-(methylamino)propylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 154572790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).