5-[[4-[3-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methyl-N-propan-2-ylbenzenesulfonamide

C25H32N6O4S2 — CID 69263539

IUPAC5-[[4-[3-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(C)c(Nc3cccc(CNS(=O)(=O)C4CC4)c3)n2)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C25H32N6O4S2/c1-16(2)31-37(34,35)23-13-21(9-8-17(23)3)29-25-26-14-18(4)24(30-25)28-20-7-5-6-19(12-20)15-27-36(32,33)22-10-11-22/h5-9,12-14,16,22,27,31H,10-11,15H2,1-4H3,(H2,26,28,29,30)
InChIKeyGZSCILOCDADDLZ-UHFFFAOYSA-N
MW544.70 g/mol
LogP3.85
Rot. Bonds11

About 5-[[4-[3-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methyl-N-propan-2-ylbenzenesulfonamide

5-[[4-[3-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 69263539) has the molecular formula C25H32N6O4S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 5-[[4-[3-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[4-[3-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methyl-N-propan-2-ylbenzenesulfonamide
PubChem CID69263539
Molecular FormulaC25H32N6O4S2
Molecular Weight544.70 g/mol
Exact Mass544.19
IUPAC Name5-[[4-[3-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(C)c(Nc3cccc(CNS(=O)(=O)C4CC4)c3)n2)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C25H32N6O4S2/c1-16(2)31-37(34,35)23-13-21(9-8-17(23)3)29-25-26-14-18(4)24(30-25)28-20-7-5-6-19(12-20)15-27-36(32,33)22-10-11-22/h5-9,12-14,16,22,27,31H,10-11,15H2,1-4H3,(H2,26,28,29,30)
InChIKeyGZSCILOCDADDLZ-UHFFFAOYSA-N
XLogP3.85
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 5-[[4-[3-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methyl-N-propan-2-ylbenzenesulfonamide (CID 69263539) is 5-[[4-[3-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 5-[[4-[3-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 5-[[4-[3-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methyl-N-propan-2-ylbenzenesulfonamide is Cc1ccc(Nc2ncc(C)c(Nc3cccc(CNS(=O)(=O)C4CC4)c3)n2)cc1S(=O)(=O)NC(C)C.
What is the InChIKey of 5-[[4-[3-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is GZSCILOCDADDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O4S2/c1-16(2)31-37(34,35)23-13-21(9-8-17(23)3)29-25-26-14-18(4)24(30-25)28-20-7-5-6-19(12-20)15-27-36(32,33)22-10-11-22/h5-9,12-14,16,22,27,31H,10-11,15H2,1-4H3,(H2,26,28,29,30).
What are the key properties of 5-[[4-[3-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methyl-N-propan-2-ylbenzenesulfonamide?
5-[[4-[3-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 544.70 g/mol, XLogP of 3.85, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 69263539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).