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

C21H24BrN5O4S — CID 166636102

IUPACN-[1-[(4-bromophenyl)methyl]-6-[2-(methylamino)ethylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide
SMILESCNCCNc1c(N(C)S(=O)(=O)c2ccccc2)c(=O)[nH]c(=O)n1Cc1ccc(Br)cc1
InChIInChI=1S/C21H24BrN5O4S/c1-23-12-13-24-19-18(26(2)32(30,31)17-6-4-3-5-7-17)20(28)25-21(29)27(19)14-15-8-10-16(22)11-9-15/h3-11,23-24H,12-14H2,1-2H3,(H,25,28,29)
InChIKeySEJATPAMMQQZRW-UHFFFAOYSA-N
MW522.43 g/mol
LogP1.80
Rot. Bonds9

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

N-[1-[(4-bromophenyl)methyl]-6-[2-(methylamino)ethylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide (PubChem CID 166636102) has the molecular formula C21H24BrN5O4S and a molecular weight of 522.43 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]-6-[2-(methylamino)ethylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]-6-[2-(methylamino)ethylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide
PubChem CID166636102
Molecular FormulaC21H24BrN5O4S
Molecular Weight522.43 g/mol
Exact Mass521.07
IUPAC NameN-[1-[(4-bromophenyl)methyl]-6-[2-(methylamino)ethylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide
SMILESCNCCNc1c(N(C)S(=O)(=O)c2ccccc2)c(=O)[nH]c(=O)n1Cc1ccc(Br)cc1
InChIInChI=1S/C21H24BrN5O4S/c1-23-12-13-24-19-18(26(2)32(30,31)17-6-4-3-5-7-17)20(28)25-21(29)27(19)14-15-8-10-16(22)11-9-15/h3-11,23-24H,12-14H2,1-2H3,(H,25,28,29)
InChIKeySEJATPAMMQQZRW-UHFFFAOYSA-N
XLogP1.80
TPSA116.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 51.80
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-[1-[(4-bromophenyl)methyl]-6-[3-(methylamino)propylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide
CID 154572790
N-(6-Amino-1-Benzyl-2,4-Dioxo-1,2,3,4-Tetrahydropyrimidin-5-Yl)-N,3-Dimethylbenzenesulfonamide
CID 66553091
N-[6-(5-aminopentylamino)-1-[(4-bromophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide
CID 166631746
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)-1-(benzenesulfonyl)-N-methylpiperidine-4-carboxamide
CID 16258352
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(benzylcarbamoyl)acetamide
CID 9551877
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethylbenzenesulfonamide
CID 71463473
Cambridge id 6729461
CID 1329684

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]-6-[2-(methylamino)ethylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]-6-[2-(methylamino)ethylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide (CID 166636102) is N-[1-[(4-bromophenyl)methyl]-6-[2-(methylamino)ethylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]-6-[2-(methylamino)ethylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]-6-[2-(methylamino)ethylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide is CNCCNc1c(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-[2-(methylamino)ethylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide?
The InChIKey is SEJATPAMMQQZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O4S/c1-23-12-13-24-19-18(26(2)32(30,31)17-6-4-3-5-7-17)20(28)25-21(29)27(19)14-15-8-10-16(22)11-9-15/h3-11,23-24H,12-14H2,1-2H3,(H,25,28,29).
What are the key properties of N-[1-[(4-bromophenyl)methyl]-6-[2-(methylamino)ethylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide?
N-[1-[(4-bromophenyl)methyl]-6-[2-(methylamino)ethylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide has a molecular weight of 522.43 g/mol, XLogP of 1.80, 9 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-[2-(methylamino)ethylamino]-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 166636102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).