N-[6-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-1-benzyl-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide

C24H28N8O4S — CID 154572774

IUPACN-[6-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-1-benzyl-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide
SMILESCN(c1c(NCCCn2cc(CN)nn2)n(Cc2ccccc2)c(=O)[nH]c1=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H28N8O4S/c1-30(37(35,36)20-11-6-3-7-12-20)21-22(26-13-8-14-31-17-19(15-25)28-29-31)32(24(34)27-23(21)33)16-18-9-4-2-5-10-18/h2-7,9-12,17,26H,8,13-16,25H2,1H3,(H,27,33,34)
InChIKeyNGZWWWWROKKCNA-UHFFFAOYSA-N
MW524.61 g/mol
LogP0.96
Rot. Bonds11

About N-[6-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-1-benzyl-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide

N-[6-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-1-benzyl-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide (PubChem CID 154572774) has the molecular formula C24H28N8O4S and a molecular weight of 524.61 g/mol. Its IUPAC name is N-[6-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-1-benzyl-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-1-benzyl-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide
PubChem CID154572774
Molecular FormulaC24H28N8O4S
Molecular Weight524.61 g/mol
Exact Mass524.20
IUPAC NameN-[6-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-1-benzyl-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide
SMILESCN(c1c(NCCCn2cc(CN)nn2)n(Cc2ccccc2)c(=O)[nH]c1=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H28N8O4S/c1-30(37(35,36)20-11-6-3-7-12-20)21-22(26-13-8-14-31-17-19(15-25)28-29-31)32(24(34)27-23(21)33)16-18-9-4-2-5-10-18/h2-7,9-12,17,26H,8,13-16,25H2,1H3,(H,27,33,34)
InChIKeyNGZWWWWROKKCNA-UHFFFAOYSA-N
XLogP0.96
TPSA161.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-benzyl-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
CID 59552403
N-[4-[1-(2-methylphenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide
CID 155514542
2,4-dioxo-N-(4-(1-phenyl-1h-1,2,3-triazol-4-yl)phenyl)-1,2,3,4-tetrahydropyrimidine-5-sulfonamide
CID 155516844
N-[4-[1-(4-methylphenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide
CID 155518849
2,4-dioxo-N-[2-(1-phenyltriazol-4-yl)phenyl]-1H-pyrimidine-5-sulfonamide
CID 155527132
N-[2-[1-(2-methylphenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide
CID 155528211
N-[2-[1-(3-methylphenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide
CID 155529526
N-[3-[1-(4-methylphenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide
CID 155532695
N-[3-[1-(2-methylphenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide
CID 155533553
N-[3-[1-(3-methylphenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide
CID 155534095
N-[4-[1-(3-methylphenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide
CID 155535541
N-[2-[1-(3-fluorophenyl)triazol-4-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-sulfonamide
CID 155543104

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-1-benzyl-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[6-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-1-benzyl-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide (CID 154572774) is N-[6-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-1-benzyl-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[6-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-1-benzyl-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[6-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-1-benzyl-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide is CN(c1c(NCCCn2cc(CN)nn2)n(Cc2ccccc2)c(=O)[nH]c1=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[6-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-1-benzyl-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide?
The InChIKey is NGZWWWWROKKCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O4S/c1-30(37(35,36)20-11-6-3-7-12-20)21-22(26-13-8-14-31-17-19(15-25)28-29-31)32(24(34)27-23(21)33)16-18-9-4-2-5-10-18/h2-7,9-12,17,26H,8,13-16,25H2,1H3,(H,27,33,34).
What are the key properties of N-[6-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-1-benzyl-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide?
N-[6-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-1-benzyl-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide has a molecular weight of 524.61 g/mol, XLogP of 0.96, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-1-benzyl-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 154572774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).