[2-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]-3-phenylpropyl] 2,2-dimethylpropanoate

C24H33N3O4S2 — CID 11454671

IUPAC[2-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]-3-phenylpropyl] 2,2-dimethylpropanoate
SMILESCC(NC(=S)NC(COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C24H33N3O4S2/c1-17(19-11-13-20(14-12-19)27-33(5,29)30)25-23(32)26-21(15-18-9-7-6-8-10-18)16-31-22(28)24(2,3)4/h6-14,17,21,27H,15-16H2,1-5H3,(H2,25,26,32)
InChIKeyFLZIMWQQPVNOQB-UHFFFAOYSA-N
MW491.68 g/mol
LogP3.78
Rot. Bonds9

About [2-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]-3-phenylpropyl] 2,2-dimethylpropanoate

[2-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]-3-phenylpropyl] 2,2-dimethylpropanoate (PubChem CID 11454671) has the molecular formula C24H33N3O4S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is [2-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]-3-phenylpropyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]-3-phenylpropyl] 2,2-dimethylpropanoate
PubChem CID11454671
Molecular FormulaC24H33N3O4S2
Molecular Weight491.68 g/mol
Exact Mass491.19
IUPAC Name[2-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]-3-phenylpropyl] 2,2-dimethylpropanoate
SMILESCC(NC(=S)NC(COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C24H33N3O4S2/c1-17(19-11-13-20(14-12-19)27-33(5,29)30)25-23(32)26-21(15-18-9-7-6-8-10-18)16-31-22(28)24(2,3)4/h6-14,17,21,27H,15-16H2,1-5H3,(H2,25,26,32)
InChIKeyFLZIMWQQPVNOQB-UHFFFAOYSA-N
XLogP3.78
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]-3-phenylpropyl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamothioylamino]-3-phenylpropyl] 2,2-dimethylpropanoate
CID 86298691
[(2R)-2-benzyl-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
CID 91183309
[(2R)-2-benzyl-3-[[(1S)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamothioylamino]propyl] 2,2-dimethylpropanoate
CID 87916665
[(2R)-2-[(4-tert-butylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamothioylamino]propyl] 2,2-dimethylpropanoate
CID 87916668
[(2R)-2-benzyl-3-[carbamothioyl-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]amino]propyl] 2,2-dimethylpropanoate
CID 142984279
[2-[(3,4-dimethylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamoylamino]propyl] 2,2-dimethylpropanoate
CID 139248253
[(2R)-4-(3,4-dimethylphenyl)-2-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]butyl] 2,2-dimethylpropanoate
CID 92756444
[(1S)-1-[4-(methanesulfonamido)phenyl]ethyl]thiourea
CID 142686883
[2-benzyl-3-[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]propyl] 2,2-dimethylpropanoate
CID 139248246
(2-amino-3-phenylpropyl) 2,2-dimethylpropanoate
CID 20769130
2-(4-tert-butylphenoxy)-N-[1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide
CID 87803381
ethyl N-[(1S,2S)-2-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamothioylamino]-1,2-diphenylethyl]carbamate
CID 10698683

Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]-3-phenylpropyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]-3-phenylpropyl] 2,2-dimethylpropanoate (CID 11454671) is [2-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]-3-phenylpropyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]-3-phenylpropyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]-3-phenylpropyl] 2,2-dimethylpropanoate is CC(NC(=S)NC(COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of [2-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]-3-phenylpropyl] 2,2-dimethylpropanoate?
The InChIKey is FLZIMWQQPVNOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S2/c1-17(19-11-13-20(14-12-19)27-33(5,29)30)25-23(32)26-21(15-18-9-7-6-8-10-18)16-31-22(28)24(2,3)4/h6-14,17,21,27H,15-16H2,1-5H3,(H2,25,26,32).
What are the key properties of [2-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]-3-phenylpropyl] 2,2-dimethylpropanoate?
[2-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]-3-phenylpropyl] 2,2-dimethylpropanoate has a molecular weight of 491.68 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]-3-phenylpropyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11454671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).