tert-butyl N-[6-[[4-(3-fluoropyrrolidin-1-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate

C28H38FN3O4S — CID 68915131

IUPACtert-butyl N-[6-[[4-(3-fluoropyrrolidin-1-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate
SMILESCCCN(C(=O)OC(C)(C)C)C1CCc2cc(NS(=O)(=O)c3ccc(N4CCC(F)C4)cc3)ccc2C1
InChIInChI=1S/C28H38FN3O4S/c1-5-15-32(27(33)36-28(2,3)4)25-9-7-20-17-23(8-6-21(20)18-25)30-37(34,35)26-12-10-24(11-13-26)31-16-14-22(29)19-31/h6,8,10-13,17,22,25,30H,5,7,9,14-16,18-19H2,1-4H3
InChIKeyMIAJLJQKFKUYTJ-UHFFFAOYSA-N
MW531.69 g/mol
LogP5.54
Rot. Bonds7

About tert-butyl N-[6-[[4-(3-fluoropyrrolidin-1-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate

tert-butyl N-[6-[[4-(3-fluoropyrrolidin-1-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate (PubChem CID 68915131) has the molecular formula C28H38FN3O4S and a molecular weight of 531.69 g/mol. Its IUPAC name is tert-butyl N-[6-[[4-(3-fluoropyrrolidin-1-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[4-(3-fluoropyrrolidin-1-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate
PubChem CID68915131
Molecular FormulaC28H38FN3O4S
Molecular Weight531.69 g/mol
Exact Mass531.26
IUPAC Nametert-butyl N-[6-[[4-(3-fluoropyrrolidin-1-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate
SMILESCCCN(C(=O)OC(C)(C)C)C1CCc2cc(NS(=O)(=O)c3ccc(N4CCC(F)C4)cc3)ccc2C1
InChIInChI=1S/C28H38FN3O4S/c1-5-15-32(27(33)36-28(2,3)4)25-9-7-20-17-23(8-6-21(20)18-25)30-37(34,35)26-12-10-24(11-13-26)31-16-14-22(29)19-31/h6,8,10-13,17,22,25,30H,5,7,9,14-16,18-19H2,1-4H3
InChIKeyMIAJLJQKFKUYTJ-UHFFFAOYSA-N
XLogP5.54
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.69
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-6-[[4-(2-hydroxypropan-2-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate
CID 68914714
tert-butyl N-[(2R)-6-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate
CID 68916802
tert-butyl N-[6-[[4-(difluoromethoxy)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate
CID 68916748
tert-butyl N-[(2R)-6-[[4-(3-fluoropropyl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate
CID 68918954
tert-butyl N-[6-[[4-(3-fluoropropyl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate
CID 68918960
[(2R)-6-[(4-bromophenyl)sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-propylcarbamic acid
CID 142689469
tert-butyl N-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylcarbamate
CID 68911943
N-[6-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 68914747
tert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169371783
tert-butyl N-ethyl-N-[1-[4-(thiaziridin-2-yl)phenyl]pyrrolidin-3-yl]carbamate
CID 143125201
tert-butyl N-[3-[(4-acetamidophenyl)sulfonylamino]propyl]-N-cyclopropylcarbamate
CID 55702798
N-[6-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 68916780

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[4-(3-fluoropyrrolidin-1-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[6-[[4-(3-fluoropyrrolidin-1-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate (CID 68915131) is tert-butyl N-[6-[[4-(3-fluoropyrrolidin-1-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[6-[[4-(3-fluoropyrrolidin-1-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[6-[[4-(3-fluoropyrrolidin-1-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate is CCCN(C(=O)OC(C)(C)C)C1CCc2cc(NS(=O)(=O)c3ccc(N4CCC(F)C4)cc3)ccc2C1.
What is the InChIKey of tert-butyl N-[6-[[4-(3-fluoropyrrolidin-1-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate?
The InChIKey is MIAJLJQKFKUYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN3O4S/c1-5-15-32(27(33)36-28(2,3)4)25-9-7-20-17-23(8-6-21(20)18-25)30-37(34,35)26-12-10-24(11-13-26)31-16-14-22(29)19-31/h6,8,10-13,17,22,25,30H,5,7,9,14-16,18-19H2,1-4H3.
What are the key properties of tert-butyl N-[6-[[4-(3-fluoropyrrolidin-1-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate?
tert-butyl N-[6-[[4-(3-fluoropyrrolidin-1-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate has a molecular weight of 531.69 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[4-(3-fluoropyrrolidin-1-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate is sourced from PubChem (CID 68915131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).