tert-butyl N-[3-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]carbamate

C20H31N3O6S — CID 31361726

IUPACtert-butyl N-[3-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]carbamate
SMILESCCOc1ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H31N3O6S/c1-5-28-16-9-8-15(14-17(16)30(26,27)23-12-6-7-13-23)22-18(24)10-11-21-19(25)29-20(2,3)4/h8-9,14H,5-7,10-13H2,1-4H3,(H,21,25)(H,22,24)
InChIKeyLVLAUQPWTJGIGN-UHFFFAOYSA-N
MW441.55 g/mol
LogP2.72
Rot. Bonds8

About tert-butyl N-[3-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]carbamate

tert-butyl N-[3-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]carbamate (PubChem CID 31361726) has the molecular formula C20H31N3O6S and a molecular weight of 441.55 g/mol. Its IUPAC name is tert-butyl N-[3-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]carbamate
PubChem CID31361726
Molecular FormulaC20H31N3O6S
Molecular Weight441.55 g/mol
Exact Mass441.19
IUPAC Nametert-butyl N-[3-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]carbamate
SMILESCCOc1ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H31N3O6S/c1-5-28-16-9-8-15(14-17(16)30(26,27)23-12-6-7-13-23)22-18(24)10-11-21-19(25)29-20(2,3)4/h8-9,14H,5-7,10-13H2,1-4H3,(H,21,25)(H,22,24)
InChIKeyLVLAUQPWTJGIGN-UHFFFAOYSA-N
XLogP2.72
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)pentanamide
CID 120559201
3-(4-chlorophenyl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 24620503
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9006776
tert-butyl N-[4-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-4-oxobutyl]carbamate
CID 9470236
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24535056
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 31009996
2-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylpentanamide
CID 119687733
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-(3-fluorophenyl)acetamide
CID 9390373
(2S)-2-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 119270843
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 31009962
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 33078980
tert-butyl N-[3-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methoxyanilino]-3-oxopropyl]carbamate
CID 26259494

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]carbamate (CID 31361726) is tert-butyl N-[3-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]carbamate is CCOc1ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of tert-butyl N-[3-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]carbamate?
The InChIKey is LVLAUQPWTJGIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O6S/c1-5-28-16-9-8-15(14-17(16)30(26,27)23-12-6-7-13-23)22-18(24)10-11-21-19(25)29-20(2,3)4/h8-9,14H,5-7,10-13H2,1-4H3,(H,21,25)(H,22,24).
What are the key properties of tert-butyl N-[3-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]carbamate?
tert-butyl N-[3-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]carbamate has a molecular weight of 441.55 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]carbamate is sourced from PubChem (CID 31361726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).