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

C27H36F2N2O4S — CID 68916802

IUPACtert-butyl N-[(2R)-6-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate
SMILESCCCN(C(=O)OC(C)(C)C)[C@@H]1CCc2cc(NS(=O)(=O)c3ccc(C(C)C(F)F)cc3)ccc2C1
InChIInChI=1S/C27H36F2N2O4S/c1-6-15-31(26(32)35-27(3,4)5)23-12-8-20-16-22(11-7-21(20)17-23)30-36(33,34)24-13-9-19(10-14-24)18(2)25(28)29/h7,9-11,13-14,16,18,23,25,30H,6,8,12,15,17H2,1-5H3/t18?,23-/m1/s1
InChIKeyNJEOQDASIXHQJN-WBPHRXDCSA-N
MW522.66 g/mol
LogP6.36
Rot. Bonds8

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

tert-butyl N-[(2R)-6-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate (PubChem CID 68916802) has the molecular formula C27H36F2N2O4S and a molecular weight of 522.66 g/mol. Its IUPAC name is tert-butyl N-[(2R)-6-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-6-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate
PubChem CID68916802
Molecular FormulaC27H36F2N2O4S
Molecular Weight522.66 g/mol
Exact Mass522.24
IUPAC Nametert-butyl N-[(2R)-6-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate
SMILESCCCN(C(=O)OC(C)(C)C)[C@@H]1CCc2cc(NS(=O)(=O)c3ccc(C(C)C(F)F)cc3)ccc2C1
InChIInChI=1S/C27H36F2N2O4S/c1-6-15-31(26(32)35-27(3,4)5)23-12-8-20-16-22(11-7-21(20)17-23)30-36(33,34)24-13-9-19(10-14-24)18(2)25(28)29/h7,9-11,13-14,16,18,23,25,30H,6,8,12,15,17H2,1-5H3/t18?,23-/m1/s1
InChIKeyNJEOQDASIXHQJN-WBPHRXDCSA-N
XLogP6.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.66
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[6-[[4-(difluoromethoxy)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate
CID 68916748
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-(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
tert-butyl N-[6-[[4-(3-fluoropyrrolidin-1-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate
CID 68915131
[(2R)-6-[(4-bromophenyl)sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-propylcarbamic acid
CID 142689469
4-(1,1-difluoropropan-2-yl)-N-[6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide
CID 68913990
tert-butyl N-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylcarbamate
CID 68911943
4-[(2S)-1-fluoropropan-2-yl]-N-[6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide
CID 68912520
4-propan-2-yl-N-[(6R)-6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide
CID 11596180
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-[(2R)-6-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[(2R)-6-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate (CID 68916802) is tert-butyl N-[(2R)-6-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[(2R)-6-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[(2R)-6-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate is CCCN(C(=O)OC(C)(C)C)[C@@H]1CCc2cc(NS(=O)(=O)c3ccc(C(C)C(F)F)cc3)ccc2C1.
What is the InChIKey of tert-butyl N-[(2R)-6-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate?
The InChIKey is NJEOQDASIXHQJN-WBPHRXDCSA-N. The full InChI is InChI=1S/C27H36F2N2O4S/c1-6-15-31(26(32)35-27(3,4)5)23-12-8-20-16-22(11-7-21(20)17-23)30-36(33,34)24-13-9-19(10-14-24)18(2)25(28)29/h7,9-11,13-14,16,18,23,25,30H,6,8,12,15,17H2,1-5H3/t18?,23-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-6-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate?
tert-butyl N-[(2R)-6-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate has a molecular weight of 522.66 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-6-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate is sourced from PubChem (CID 68916802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).