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]-4-methylsulfonylbenzenesulfonamide

C27H34N8O4S4 — CID 66559581

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]-4-methylsulfonylbenzenesulfonamide
SMILESCCCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C27H34N8O4S4/c1-3-4-13-28-25-32-26(29-16-19-18-41-24(31-19)23-8-6-15-40-23)34-27(33-25)35-14-5-7-20(35)17-30-43(38,39)22-11-9-21(10-12-22)42(2,36)37/h6,8-12,15,18,20,30H,3-5,7,13-14,16-17H2,1-2H3,(H2,28,29,32,33,34)/t20-/m1/s1
InChIKeyGJBZHFOJZXBJSP-HXUWFJFHSA-N
MW662.89 g/mol
LogP4.23
Rot. Bonds14

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]-4-methylsulfonylbenzenesulfonamide

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]-4-methylsulfonylbenzenesulfonamide (PubChem CID 66559581) has the molecular formula C27H34N8O4S4 and a molecular weight of 662.89 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]-4-methylsulfonylbenzenesulfonamide.

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]-4-methylsulfonylbenzenesulfonamide
PubChem CID66559581
Molecular FormulaC27H34N8O4S4
Molecular Weight662.89 g/mol
Exact Mass662.16
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]-4-methylsulfonylbenzenesulfonamide
SMILESCCCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C27H34N8O4S4/c1-3-4-13-28-25-32-26(29-16-19-18-41-24(31-19)23-8-6-15-40-23)34-27(33-25)35-14-5-7-20(35)17-30-43(38,39)22-11-9-21(10-12-22)42(2,36)37/h6,8-12,15,18,20,30H,3-5,7,13-14,16-17H2,1-2H3,(H2,28,29,32,33,34)/t20-/m1/s1
InChIKeyGJBZHFOJZXBJSP-HXUWFJFHSA-N
XLogP4.23
TPSA159.17 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.89
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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]-4-methylsulfonylbenzenesulfonamide?
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]-4-methylsulfonylbenzenesulfonamide (CID 66559581) 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]-4-methylsulfonylbenzenesulfonamide.
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]-4-methylsulfonylbenzenesulfonamide?
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]-4-methylsulfonylbenzenesulfonamide is CCCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)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]-4-methylsulfonylbenzenesulfonamide?
The InChIKey is GJBZHFOJZXBJSP-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H34N8O4S4/c1-3-4-13-28-25-32-26(29-16-19-18-41-24(31-19)23-8-6-15-40-23)34-27(33-25)35-14-5-7-20(35)17-30-43(38,39)22-11-9-21(10-12-22)42(2,36)37/h6,8-12,15,18,20,30H,3-5,7,13-14,16-17H2,1-2H3,(H2,28,29,32,33,34)/t20-/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]-4-methylsulfonylbenzenesulfonamide?
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]-4-methylsulfonylbenzenesulfonamide has a molecular weight of 662.89 g/mol, XLogP of 4.23, 14 rotatable bonds, 3 hydrogen bond donors, and 13 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]-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 66559581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).