tert-butyl N-[3-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]amino]-3-oxopropyl]carbamate

C20H33N3O5S — CID 9223924

IUPACtert-butyl N-[3-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]amino]-3-oxopropyl]carbamate
SMILESCCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H33N3O5S/c1-7-23(8-2)29(26,27)17-11-9-16(10-12-17)15(3)22-18(24)13-14-21-19(25)28-20(4,5)6/h9-12,15H,7-8,13-14H2,1-6H3,(H,21,25)(H,22,24)/t15-/m0/s1
InChIKeyYXXXIOIVPZBFAI-HNNXBMFYSA-N
MW427.57 g/mol
LogP2.81
Rot. Bonds9

About tert-butyl N-[3-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]amino]-3-oxopropyl]carbamate (PubChem CID 9223924) has the molecular formula C20H33N3O5S and a molecular weight of 427.57 g/mol. Its IUPAC name is tert-butyl N-[3-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]amino]-3-oxopropyl]carbamate
PubChem CID9223924
Molecular FormulaC20H33N3O5S
Molecular Weight427.57 g/mol
Exact Mass427.21
IUPAC Nametert-butyl N-[3-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]amino]-3-oxopropyl]carbamate
SMILESCCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H33N3O5S/c1-7-23(8-2)29(26,27)17-11-9-16(10-12-17)15(3)22-18(24)13-14-21-19(25)28-20(4,5)6/h9-12,15H,7-8,13-14H2,1-6H3,(H,21,25)(H,22,24)/t15-/m0/s1
InChIKeyYXXXIOIVPZBFAI-HNNXBMFYSA-N
XLogP2.81
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]carbamate
CID 46413620
2-anilino-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]acetamide
CID 119686819
N-[1-(4-chlorophenyl)ethyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 43873894
N-[(1S)-1-(4-bromophenyl)ethyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 28557418
3-amino-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]butanamide;hydrochloride
CID 119686834
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-4-(4-methylphenyl)butanamide
CID 55773914
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-(2-methylphenoxy)propanamide
CID 55338890
N-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-2-(3,4-dimethylphenyl)acetamide
CID 8802080
(2R)-2-amino-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]propanamide
CID 119269826
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-ethylamino]acetamide
CID 28547717
N-[1-(4-chlorophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-ethylamino]acetamide
CID 43872409
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-ethylamino]acetamide
CID 28547139

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]amino]-3-oxopropyl]carbamate (CID 9223924) is tert-butyl N-[3-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]amino]-3-oxopropyl]carbamate is CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)CCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]amino]-3-oxopropyl]carbamate?
The InChIKey is YXXXIOIVPZBFAI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H33N3O5S/c1-7-23(8-2)29(26,27)17-11-9-16(10-12-17)15(3)22-18(24)13-14-21-19(25)28-20(4,5)6/h9-12,15H,7-8,13-14H2,1-6H3,(H,21,25)(H,22,24)/t15-/m0/s1.
What are the key properties of tert-butyl N-[3-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]amino]-3-oxopropyl]carbamate has a molecular weight of 427.57 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 9223924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).