N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3,4-dimethylbenzenesulfonamide

C28H36N8O2S3 — CID 66559579

IUPACN-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3,4-dimethylbenzenesulfonamide
SMILESCCCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(C)c(C)c2)n1
InChIInChI=1S/C28H36N8O2S3/c1-4-5-12-29-26-33-27(30-16-21-18-40-25(32-21)24-9-7-14-39-24)35-28(34-26)36-13-6-8-22(36)17-31-41(37,38)23-11-10-19(2)20(3)15-23/h7,9-11,14-15,18,22,31H,4-6,8,12-13,16-17H2,1-3H3,(H2,29,30,33,34,35)/t22-/m1/s1
InChIKeyKBOAFLWJZWAUKP-JOCHJYFZSA-N
MW612.85 g/mol
LogP5.44
Rot. Bonds13

About N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3,4-dimethylbenzenesulfonamide

N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3,4-dimethylbenzenesulfonamide (PubChem CID 66559579) has the molecular formula C28H36N8O2S3 and a molecular weight of 612.85 g/mol. Its IUPAC name is N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3,4-dimethylbenzenesulfonamide
PubChem CID66559579
Molecular FormulaC28H36N8O2S3
Molecular Weight612.85 g/mol
Exact Mass612.21
IUPAC NameN-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3,4-dimethylbenzenesulfonamide
SMILESCCCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(C)c(C)c2)n1
InChIInChI=1S/C28H36N8O2S3/c1-4-5-12-29-26-33-27(30-16-21-18-40-25(32-21)24-9-7-14-39-24)35-28(34-26)36-13-6-8-22(36)17-31-41(37,38)23-11-10-19(2)20(3)15-23/h7,9-11,14-15,18,22,31H,4-6,8,12-13,16-17H2,1-3H3,(H2,29,30,33,34,35)/t22-/m1/s1
InChIKeyKBOAFLWJZWAUKP-JOCHJYFZSA-N
XLogP5.44
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.85
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3,4-dimethylbenzenesulfonamide (CID 66559579) is N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3,4-dimethylbenzenesulfonamide is CCCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(C)c(C)c2)n1.
What is the InChIKey of N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is KBOAFLWJZWAUKP-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H36N8O2S3/c1-4-5-12-29-26-33-27(30-16-21-18-40-25(32-21)24-9-7-14-39-24)35-28(34-26)36-13-6-8-22(36)17-31-41(37,38)23-11-10-19(2)20(3)15-23/h7,9-11,14-15,18,22,31H,4-6,8,12-13,16-17H2,1-3H3,(H2,29,30,33,34,35)/t22-/m1/s1.
What are the key properties of N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3,4-dimethylbenzenesulfonamide?
N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 612.85 g/mol, XLogP of 5.44, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 66559579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).