[2-[[2-[3-chloro-4-(methanesulfonamido)phenyl]propanoylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate

C27H37ClN2O5S — CID 11489538

IUPAC[2-[[2-[3-chloro-4-(methanesulfonamido)phenyl]propanoylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
SMILESCc1ccc(CC(CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(Cl)c2)COC(=O)C(C)(C)C)cc1C
InChIInChI=1S/C27H37ClN2O5S/c1-17-8-9-20(12-18(17)2)13-21(16-35-26(32)27(4,5)6)15-29-25(31)19(3)22-10-11-24(23(28)14-22)30-36(7,33)34/h8-12,14,19,21,30H,13,15-16H2,1-7H3,(H,29,31)
InChIKeyUJUTVGATQFTSHP-UHFFFAOYSA-N
MW537.12 g/mol
LogP5.00
Rot. Bonds10

About [2-[[2-[3-chloro-4-(methanesulfonamido)phenyl]propanoylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate

[2-[[2-[3-chloro-4-(methanesulfonamido)phenyl]propanoylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate (PubChem CID 11489538) has the molecular formula C27H37ClN2O5S and a molecular weight of 537.12 g/mol. Its IUPAC name is [2-[[2-[3-chloro-4-(methanesulfonamido)phenyl]propanoylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[[2-[3-chloro-4-(methanesulfonamido)phenyl]propanoylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
PubChem CID11489538
Molecular FormulaC27H37ClN2O5S
Molecular Weight537.12 g/mol
Exact Mass536.21
IUPAC Name[2-[[2-[3-chloro-4-(methanesulfonamido)phenyl]propanoylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
SMILESCc1ccc(CC(CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(Cl)c2)COC(=O)C(C)(C)C)cc1C
InChIInChI=1S/C27H37ClN2O5S/c1-17-8-9-20(12-18(17)2)13-21(16-35-26(32)27(4,5)6)15-29-25(31)19(3)22-10-11-24(23(28)14-22)30-36(7,33)34/h8-12,14,19,21,30H,13,15-16H2,1-7H3,(H,29,31)
InChIKeyUJUTVGATQFTSHP-UHFFFAOYSA-N
XLogP5.00
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.12
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-[3-chloro-4-(methanesulfonamido)phenyl]propanoylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[[2-[3-chloro-4-(methanesulfonamido)phenyl]propanoylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate (CID 11489538) is [2-[[2-[3-chloro-4-(methanesulfonamido)phenyl]propanoylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[[2-[3-chloro-4-(methanesulfonamido)phenyl]propanoylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[[2-[3-chloro-4-(methanesulfonamido)phenyl]propanoylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate is Cc1ccc(CC(CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(Cl)c2)COC(=O)C(C)(C)C)cc1C.
What is the InChIKey of [2-[[2-[3-chloro-4-(methanesulfonamido)phenyl]propanoylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate?
The InChIKey is UJUTVGATQFTSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN2O5S/c1-17-8-9-20(12-18(17)2)13-21(16-35-26(32)27(4,5)6)15-29-25(31)19(3)22-10-11-24(23(28)14-22)30-36(7,33)34/h8-12,14,19,21,30H,13,15-16H2,1-7H3,(H,29,31).
What are the key properties of [2-[[2-[3-chloro-4-(methanesulfonamido)phenyl]propanoylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate?
[2-[[2-[3-chloro-4-(methanesulfonamido)phenyl]propanoylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate has a molecular weight of 537.12 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[3-chloro-4-(methanesulfonamido)phenyl]propanoylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11489538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).