3-(4-tert-butylphenyl)-N-[[3-iodo-4-(methanesulfonamido)phenyl]methyl]propanethioamide

C21H27IN2O2S2 — CID 11855852

IUPAC3-(4-tert-butylphenyl)-N-[[3-iodo-4-(methanesulfonamido)phenyl]methyl]propanethioamide
SMILESCC(C)(C)c1ccc(CCC(=S)NCc2ccc(NS(C)(=O)=O)c(I)c2)cc1
InChIInChI=1S/C21H27IN2O2S2/c1-21(2,3)17-9-5-15(6-10-17)8-12-20(27)23-14-16-7-11-19(18(22)13-16)24-28(4,25)26/h5-7,9-11,13,24H,8,12,14H2,1-4H3,(H,23,27)
InChIKeyKMVXXDSNUZOVGC-UHFFFAOYSA-N
MW530.50 g/mol
LogP5.01
Rot. Bonds7

About 3-(4-tert-butylphenyl)-N-[[3-iodo-4-(methanesulfonamido)phenyl]methyl]propanethioamide

3-(4-tert-butylphenyl)-N-[[3-iodo-4-(methanesulfonamido)phenyl]methyl]propanethioamide (PubChem CID 11855852) has the molecular formula C21H27IN2O2S2 and a molecular weight of 530.50 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-[[3-iodo-4-(methanesulfonamido)phenyl]methyl]propanethioamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-[[3-iodo-4-(methanesulfonamido)phenyl]methyl]propanethioamide
PubChem CID11855852
Molecular FormulaC21H27IN2O2S2
Molecular Weight530.50 g/mol
Exact Mass530.06
IUPAC Name3-(4-tert-butylphenyl)-N-[[3-iodo-4-(methanesulfonamido)phenyl]methyl]propanethioamide
SMILESCC(C)(C)c1ccc(CCC(=S)NCc2ccc(NS(C)(=O)=O)c(I)c2)cc1
InChIInChI=1S/C21H27IN2O2S2/c1-21(2,3)17-9-5-15(6-10-17)8-12-20(27)23-14-16-7-11-19(18(22)13-16)24-28(4,25)26/h5-7,9-11,13,24H,8,12,14H2,1-4H3,(H,23,27)
InChIKeyKMVXXDSNUZOVGC-UHFFFAOYSA-N
XLogP5.01
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.50
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-[[3-iodo-4-(methanesulfonamido)phenyl]methyl]propanethioamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-[[3-iodo-4-(methanesulfonamido)phenyl]methyl]propanethioamide (CID 11855852) is 3-(4-tert-butylphenyl)-N-[[3-iodo-4-(methanesulfonamido)phenyl]methyl]propanethioamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-[[3-iodo-4-(methanesulfonamido)phenyl]methyl]propanethioamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-[[3-iodo-4-(methanesulfonamido)phenyl]methyl]propanethioamide is CC(C)(C)c1ccc(CCC(=S)NCc2ccc(NS(C)(=O)=O)c(I)c2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-[[3-iodo-4-(methanesulfonamido)phenyl]methyl]propanethioamide?
The InChIKey is KMVXXDSNUZOVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27IN2O2S2/c1-21(2,3)17-9-5-15(6-10-17)8-12-20(27)23-14-16-7-11-19(18(22)13-16)24-28(4,25)26/h5-7,9-11,13,24H,8,12,14H2,1-4H3,(H,23,27).
What are the key properties of 3-(4-tert-butylphenyl)-N-[[3-iodo-4-(methanesulfonamido)phenyl]methyl]propanethioamide?
3-(4-tert-butylphenyl)-N-[[3-iodo-4-(methanesulfonamido)phenyl]methyl]propanethioamide has a molecular weight of 530.50 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-[[3-iodo-4-(methanesulfonamido)phenyl]methyl]propanethioamide is sourced from PubChem (CID 11855852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).