tert-butyl 4-[[2-[(1-methoxycarbonyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfamoyl]anilino]methyl]piperidine-1-carboxylate

C29H39N3O6S — CID 11548561

IUPACtert-butyl 4-[[2-[(1-methoxycarbonyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfamoyl]anilino]methyl]piperidine-1-carboxylate
SMILESCOC(=O)c1c(NS(=O)(=O)c2ccccc2NCC2CCN(C(=O)OC(C)(C)C)CC2)ccc2c1CCCC2
InChIInChI=1S/C29H39N3O6S/c1-29(2,3)38-28(34)32-17-15-20(16-18-32)19-30-23-11-7-8-12-25(23)39(35,36)31-24-14-13-21-9-5-6-10-22(21)26(24)27(33)37-4/h7-8,11-14,20,30-31H,5-6,9-10,15-19H2,1-4H3
InChIKeyDSGFVTWWSGUVEZ-UHFFFAOYSA-N
MW557.71 g/mol
LogP5.21
Rot. Bonds7

About tert-butyl 4-[[2-[(1-methoxycarbonyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfamoyl]anilino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-[(1-methoxycarbonyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfamoyl]anilino]methyl]piperidine-1-carboxylate (PubChem CID 11548561) has the molecular formula C29H39N3O6S and a molecular weight of 557.71 g/mol. Its IUPAC name is tert-butyl 4-[[2-[(1-methoxycarbonyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfamoyl]anilino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[(1-methoxycarbonyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfamoyl]anilino]methyl]piperidine-1-carboxylate
PubChem CID11548561
Molecular FormulaC29H39N3O6S
Molecular Weight557.71 g/mol
Exact Mass557.26
IUPAC Nametert-butyl 4-[[2-[(1-methoxycarbonyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfamoyl]anilino]methyl]piperidine-1-carboxylate
SMILESCOC(=O)c1c(NS(=O)(=O)c2ccccc2NCC2CCN(C(=O)OC(C)(C)C)CC2)ccc2c1CCCC2
InChIInChI=1S/C29H39N3O6S/c1-29(2,3)38-28(34)32-17-15-20(16-18-32)19-30-23-11-7-8-12-25(23)39(35,36)31-24-14-13-21-9-5-6-10-22(21)26(24)27(33)37-4/h7-8,11-14,20,30-31H,5-6,9-10,15-19H2,1-4H3
InChIKeyDSGFVTWWSGUVEZ-UHFFFAOYSA-N
XLogP5.21
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.71
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[2-[(1-methoxycarbonyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfamoyl]anilino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111721174
tert-butyl 4-[[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)anilino]methyl]piperidine-1-carboxylate
CID 168548121
tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate
CID 97057064
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
tert-butyl 4-[2-[4-methoxycarbonyl-2-(oxetan-2-ylmethylamino)anilino]-2-oxoethyl]piperidine-1-carboxylate
CID 175442621
dimethyl (E)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]anilino]but-2-enedioate
CID 168568765
tert-butyl 4-[(4-bromo-2,3-dichloroanilino)methyl]piperidine-1-carboxylate
CID 114001569
4-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]benzoic acid
CID 156761300
tert-butyl 4-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 31351989
tert-butyl 4-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]piperidine-1-carboxylate
CID 113250379
tert-butyl 4-[[[(1'R,3R)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]amino]methyl]piperidine-1-carboxylate
CID 129285392
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[(1-methoxycarbonyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfamoyl]anilino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[(1-methoxycarbonyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfamoyl]anilino]methyl]piperidine-1-carboxylate (CID 11548561) is tert-butyl 4-[[2-[(1-methoxycarbonyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfamoyl]anilino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[(1-methoxycarbonyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfamoyl]anilino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[(1-methoxycarbonyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfamoyl]anilino]methyl]piperidine-1-carboxylate is COC(=O)c1c(NS(=O)(=O)c2ccccc2NCC2CCN(C(=O)OC(C)(C)C)CC2)ccc2c1CCCC2.
What is the InChIKey of tert-butyl 4-[[2-[(1-methoxycarbonyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfamoyl]anilino]methyl]piperidine-1-carboxylate?
The InChIKey is DSGFVTWWSGUVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O6S/c1-29(2,3)38-28(34)32-17-15-20(16-18-32)19-30-23-11-7-8-12-25(23)39(35,36)31-24-14-13-21-9-5-6-10-22(21)26(24)27(33)37-4/h7-8,11-14,20,30-31H,5-6,9-10,15-19H2,1-4H3.
What are the key properties of tert-butyl 4-[[2-[(1-methoxycarbonyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfamoyl]anilino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-[(1-methoxycarbonyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfamoyl]anilino]methyl]piperidine-1-carboxylate has a molecular weight of 557.71 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[(1-methoxycarbonyl-5,6,7,8-tetrahydronaphthalen-2-yl)sulfamoyl]anilino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 11548561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).