N-[4-[[4-[2-[3-chloro-4-(2-chloroethylamino)-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

C24H25Cl2F3N4O3S — CID 166044666

IUPACN-[4-[[4-[2-[3-chloro-4-(2-chloroethylamino)-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(NCCCl)c(C(F)(F)F)c1
InChIInChI=1S/C24H25Cl2F3N4O3S/c1-23(2,16-12-19(24(27,28)29)21(20(26)13-16)30-11-9-25)15-4-6-18(7-5-15)36-14-17-8-10-31-22(32-17)33-37(3,34)35/h4-8,10,12-13,30H,9,11,14H2,1-3H3,(H,31,32,33)
InChIKeyBQJYHCPEYDRYPU-UHFFFAOYSA-N
MW577.46 g/mol
LogP6.08
Rot. Bonds10

About N-[4-[[4-[2-[3-chloro-4-(2-chloroethylamino)-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[[4-[2-[3-chloro-4-(2-chloroethylamino)-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 166044666) has the molecular formula C24H25Cl2F3N4O3S and a molecular weight of 577.46 g/mol. Its IUPAC name is N-[4-[[4-[2-[3-chloro-4-(2-chloroethylamino)-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[2-[3-chloro-4-(2-chloroethylamino)-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID166044666
Molecular FormulaC24H25Cl2F3N4O3S
Molecular Weight577.46 g/mol
Exact Mass576.10
IUPAC NameN-[4-[[4-[2-[3-chloro-4-(2-chloroethylamino)-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(NCCCl)c(C(F)(F)F)c1
InChIInChI=1S/C24H25Cl2F3N4O3S/c1-23(2,16-12-19(24(27,28)29)21(20(26)13-16)30-11-9-25)15-4-6-18(7-5-15)36-14-17-8-10-31-22(32-17)33-37(3,34)35/h4-8,10,12-13,30H,9,11,14H2,1-3H3,(H,31,32,33)
InChIKeyBQJYHCPEYDRYPU-UHFFFAOYSA-N
XLogP6.08
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.46
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-[3-chloro-4-(2-chloroethylamino)-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[2-[3-chloro-4-(2-chloroethylamino)-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 166044666) is N-[4-[[4-[2-[3-chloro-4-(2-chloroethylamino)-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[2-[3-chloro-4-(2-chloroethylamino)-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[2-[3-chloro-4-(2-chloroethylamino)-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(NCCCl)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-[[4-[2-[3-chloro-4-(2-chloroethylamino)-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is BQJYHCPEYDRYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2F3N4O3S/c1-23(2,16-12-19(24(27,28)29)21(20(26)13-16)30-11-9-25)15-4-6-18(7-5-15)36-14-17-8-10-31-22(32-17)33-37(3,34)35/h4-8,10,12-13,30H,9,11,14H2,1-3H3,(H,31,32,33).
What are the key properties of N-[4-[[4-[2-[3-chloro-4-(2-chloroethylamino)-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[[4-[2-[3-chloro-4-(2-chloroethylamino)-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 577.46 g/mol, XLogP of 6.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-[3-chloro-4-(2-chloroethylamino)-5-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 166044666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).