N-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide

C22H25BrN6O4S2 — CID 91610973

IUPACN-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide
SMILESC=S(NS(=O)(=O)c1ccc(OC)cc1)c1ccc(Nc2ncc(Br)c(NCCNC(C)=O)n2)cc1
InChIInChI=1S/C22H25BrN6O4S2/c1-15(30)24-12-13-25-21-20(23)14-26-22(28-21)27-16-4-8-18(9-5-16)34(3)29-35(31,32)19-10-6-17(33-2)7-11-19/h4-11,14,29H,3,12-13H2,1-2H3,(H,24,30)(H2,25,26,27,28)
InChIKeyWRBIRDKXBYNGEN-UHFFFAOYSA-N
MW581.52 g/mol
LogP3.49
Rot. Bonds11

About N-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 91610973) has the molecular formula C22H25BrN6O4S2 and a molecular weight of 581.52 g/mol. Its IUPAC name is N-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID91610973
Molecular FormulaC22H25BrN6O4S2
Molecular Weight581.52 g/mol
Exact Mass580.06
IUPAC NameN-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide
SMILESC=S(NS(=O)(=O)c1ccc(OC)cc1)c1ccc(Nc2ncc(Br)c(NCCNC(C)=O)n2)cc1
InChIInChI=1S/C22H25BrN6O4S2/c1-15(30)24-12-13-25-21-20(23)14-26-22(28-21)27-16-4-8-18(9-5-16)34(3)29-35(31,32)19-10-6-17(33-2)7-11-19/h4-11,14,29H,3,12-13H2,1-2H3,(H,24,30)(H2,25,26,27,28)
InChIKeyWRBIRDKXBYNGEN-UHFFFAOYSA-N
XLogP3.49
TPSA134.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.52
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide (CID 91610973) is N-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide is C=S(NS(=O)(=O)c1ccc(OC)cc1)c1ccc(Nc2ncc(Br)c(NCCNC(C)=O)n2)cc1.
What is the InChIKey of N-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is WRBIRDKXBYNGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN6O4S2/c1-15(30)24-12-13-25-21-20(23)14-26-22(28-21)27-16-4-8-18(9-5-16)34(3)29-35(31,32)19-10-6-17(33-2)7-11-19/h4-11,14,29H,3,12-13H2,1-2H3,(H,24,30)(H2,25,26,27,28).
What are the key properties of N-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 581.52 g/mol, XLogP of 3.49, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 91610973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).