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

C27H38N2O5S — CID 68914714

IUPACtert-butyl N-[(2S)-6-[[4-(2-hydroxypropan-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)O)cc3)ccc2C1
InChIInChI=1S/C27H38N2O5S/c1-7-16-29(25(30)34-26(2,3)4)23-13-9-19-17-22(12-8-20(19)18-23)28-35(32,33)24-14-10-21(11-15-24)27(5,6)31/h8,10-12,14-15,17,23,28,31H,7,9,13,16,18H2,1-6H3/t23-/m0/s1
InChIKeyGSKNMMNHLNHPEZ-QHCPKHFHSA-N
MW502.68 g/mol
LogP5.22
Rot. Bonds7

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

tert-butyl N-[(2S)-6-[[4-(2-hydroxypropan-2-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate (PubChem CID 68914714) has the molecular formula C27H38N2O5S and a molecular weight of 502.68 g/mol. Its IUPAC name is tert-butyl N-[(2S)-6-[[4-(2-hydroxypropan-2-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-6-[[4-(2-hydroxypropan-2-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate
PubChem CID68914714
Molecular FormulaC27H38N2O5S
Molecular Weight502.68 g/mol
Exact Mass502.25
IUPAC Nametert-butyl N-[(2S)-6-[[4-(2-hydroxypropan-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)O)cc3)ccc2C1
InChIInChI=1S/C27H38N2O5S/c1-7-16-29(25(30)34-26(2,3)4)23-13-9-19-17-22(12-8-20(19)18-23)28-35(32,33)24-14-10-21(11-15-24)27(5,6)31/h8,10-12,14-15,17,23,28,31H,7,9,13,16,18H2,1-6H3/t23-/m0/s1
InChIKeyGSKNMMNHLNHPEZ-QHCPKHFHSA-N
XLogP5.22
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
tert-butyl N-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylcarbamate
CID 68911943
tert-butyl N-[3-[(4-acetamidophenyl)sulfonylamino]propyl]-N-cyclopropylcarbamate
CID 55702798
4-tert-butyl-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;hydrochloride
CID 67228465
tert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169371783
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide
CID 16943703
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-[(2S)-6-[[4-(2-hydroxypropan-2-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-6-[[4-(2-hydroxypropan-2-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate (CID 68914714) is tert-butyl N-[(2S)-6-[[4-(2-hydroxypropan-2-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-6-[[4-(2-hydroxypropan-2-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-6-[[4-(2-hydroxypropan-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)O)cc3)ccc2C1.
What is the InChIKey of tert-butyl N-[(2S)-6-[[4-(2-hydroxypropan-2-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate?
The InChIKey is GSKNMMNHLNHPEZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H38N2O5S/c1-7-16-29(25(30)34-26(2,3)4)23-13-9-19-17-22(12-8-20(19)18-23)28-35(32,33)24-14-10-21(11-15-24)27(5,6)31/h8,10-12,14-15,17,23,28,31H,7,9,13,16,18H2,1-6H3/t23-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-6-[[4-(2-hydroxypropan-2-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate?
tert-butyl N-[(2S)-6-[[4-(2-hydroxypropan-2-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate has a molecular weight of 502.68 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-6-[[4-(2-hydroxypropan-2-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate is sourced from PubChem (CID 68914714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).