tert-butyl N-[(2S)-2-cyclopropyl-2-[2-[4-(dimethylsulfamoyl)phenoxy]ethylamino]propyl]carbamate

C21H35N3O5S — CID 96541803

IUPACtert-butyl N-[(2S)-2-cyclopropyl-2-[2-[4-(dimethylsulfamoyl)phenoxy]ethylamino]propyl]carbamate
SMILESCN(C)S(=O)(=O)c1ccc(OCCN[C@](C)(CNC(=O)OC(C)(C)C)C2CC2)cc1
InChIInChI=1S/C21H35N3O5S/c1-20(2,3)29-19(25)22-15-21(4,16-7-8-16)23-13-14-28-17-9-11-18(12-10-17)30(26,27)24(5)6/h9-12,16,23H,7-8,13-15H2,1-6H3,(H,22,25)/t21-/m1/s1
InChIKeyAUVVUMQGCRUKOC-OAQYLSRUSA-N
MW441.59 g/mol
LogP2.60
Rot. Bonds10

About tert-butyl N-[(2S)-2-cyclopropyl-2-[2-[4-(dimethylsulfamoyl)phenoxy]ethylamino]propyl]carbamate

tert-butyl N-[(2S)-2-cyclopropyl-2-[2-[4-(dimethylsulfamoyl)phenoxy]ethylamino]propyl]carbamate (PubChem CID 96541803) has the molecular formula C21H35N3O5S and a molecular weight of 441.59 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-cyclopropyl-2-[2-[4-(dimethylsulfamoyl)phenoxy]ethylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-cyclopropyl-2-[2-[4-(dimethylsulfamoyl)phenoxy]ethylamino]propyl]carbamate
PubChem CID96541803
Molecular FormulaC21H35N3O5S
Molecular Weight441.59 g/mol
Exact Mass441.23
IUPAC Nametert-butyl N-[(2S)-2-cyclopropyl-2-[2-[4-(dimethylsulfamoyl)phenoxy]ethylamino]propyl]carbamate
SMILESCN(C)S(=O)(=O)c1ccc(OCCN[C@](C)(CNC(=O)OC(C)(C)C)C2CC2)cc1
InChIInChI=1S/C21H35N3O5S/c1-20(2,3)29-19(25)22-15-21(4,16-7-8-16)23-13-14-28-17-9-11-18(12-10-17)30(26,27)24(5)6/h9-12,16,23H,7-8,13-15H2,1-6H3,(H,22,25)/t21-/m1/s1
InChIKeyAUVVUMQGCRUKOC-OAQYLSRUSA-N
XLogP2.60
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[4-(dimethylsulfamoyl)phenyl]methyl]carbamate
CID 69244104
tert-butyl N-[2-cyclopropyl-2-(3,3-dimethylbutylamino)propyl]carbamate
CID 103790504
tert-butyl N-[2-[[4-(dimethylsulfamoyl)phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate
CID 123407065
tert-butyl N-[2-cyclopropyl-2-(ethylamino)propyl]carbamate
CID 103790492
tert-butyl N-[2-(butylamino)-2-cyclopropylpropyl]carbamate
CID 103761015
tert-butyl N-[2-cyclopropyl-2-(pentylamino)propyl]carbamate
CID 103790497
tert-butyl N-[2-(3-aminopropylamino)-2-cyclopropylpropyl]carbamate
CID 107252066
tert-butyl N-[2-cyclopropyl-2-(heptylamino)propyl]carbamate
CID 107252058
tert-butyl N-[2-cyclopropyl-2-[(5-methyl-2-pyridinyl)methylamino]propyl]carbamate
CID 103768694
tert-butyl N-[2-cyclopropyl-2-(pyrimidin-4-ylmethylamino)propyl]carbamate
CID 107252088
4-(2-hydroxyethoxy)-N,N-dimethylbenzenesulfonamide
CID 63102404
tert-butyl N-[(2S)-2-cyclopropyl-2-[(4-methoxyphenyl)carbamoylamino]propyl]carbamate
CID 95975305

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-cyclopropyl-2-[2-[4-(dimethylsulfamoyl)phenoxy]ethylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-cyclopropyl-2-[2-[4-(dimethylsulfamoyl)phenoxy]ethylamino]propyl]carbamate (CID 96541803) is tert-butyl N-[(2S)-2-cyclopropyl-2-[2-[4-(dimethylsulfamoyl)phenoxy]ethylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-cyclopropyl-2-[2-[4-(dimethylsulfamoyl)phenoxy]ethylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-cyclopropyl-2-[2-[4-(dimethylsulfamoyl)phenoxy]ethylamino]propyl]carbamate is CN(C)S(=O)(=O)c1ccc(OCCN[C@](C)(CNC(=O)OC(C)(C)C)C2CC2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-2-cyclopropyl-2-[2-[4-(dimethylsulfamoyl)phenoxy]ethylamino]propyl]carbamate?
The InChIKey is AUVVUMQGCRUKOC-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H35N3O5S/c1-20(2,3)29-19(25)22-15-21(4,16-7-8-16)23-13-14-28-17-9-11-18(12-10-17)30(26,27)24(5)6/h9-12,16,23H,7-8,13-15H2,1-6H3,(H,22,25)/t21-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-cyclopropyl-2-[2-[4-(dimethylsulfamoyl)phenoxy]ethylamino]propyl]carbamate?
tert-butyl N-[(2S)-2-cyclopropyl-2-[2-[4-(dimethylsulfamoyl)phenoxy]ethylamino]propyl]carbamate has a molecular weight of 441.59 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-cyclopropyl-2-[2-[4-(dimethylsulfamoyl)phenoxy]ethylamino]propyl]carbamate is sourced from PubChem (CID 96541803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).