tert-butyl N-[6-[4-[(2,7-dioxoazepan-3-yl)-methylsulfamoyl]phenyl]hexyl]carbamate

C24H37N3O6S — CID 171843945

IUPACtert-butyl N-[6-[4-[(2,7-dioxoazepan-3-yl)-methylsulfamoyl]phenyl]hexyl]carbamate
SMILESCN(C1CCCC(=O)NC1=O)S(=O)(=O)c1ccc(CCCCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H37N3O6S/c1-24(2,3)33-23(30)25-17-8-6-5-7-10-18-13-15-19(16-14-18)34(31,32)27(4)20-11-9-12-21(28)26-22(20)29/h13-16,20H,5-12,17H2,1-4H3,(H,25,30)(H,26,28,29)
InChIKeyZAZROKMHGVRKPP-UHFFFAOYSA-N
MW495.64 g/mol
LogP3.13
Rot. Bonds10

About tert-butyl N-[6-[4-[(2,7-dioxoazepan-3-yl)-methylsulfamoyl]phenyl]hexyl]carbamate

tert-butyl N-[6-[4-[(2,7-dioxoazepan-3-yl)-methylsulfamoyl]phenyl]hexyl]carbamate (PubChem CID 171843945) has the molecular formula C24H37N3O6S and a molecular weight of 495.64 g/mol. Its IUPAC name is tert-butyl N-[6-[4-[(2,7-dioxoazepan-3-yl)-methylsulfamoyl]phenyl]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[4-[(2,7-dioxoazepan-3-yl)-methylsulfamoyl]phenyl]hexyl]carbamate
PubChem CID171843945
Molecular FormulaC24H37N3O6S
Molecular Weight495.64 g/mol
Exact Mass495.24
IUPAC Nametert-butyl N-[6-[4-[(2,7-dioxoazepan-3-yl)-methylsulfamoyl]phenyl]hexyl]carbamate
SMILESCN(C1CCCC(=O)NC1=O)S(=O)(=O)c1ccc(CCCCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H37N3O6S/c1-24(2,3)33-23(30)25-17-8-6-5-7-10-18-13-15-19(16-14-18)34(31,32)27(4)20-11-9-12-21(28)26-22(20)29/h13-16,20H,5-12,17H2,1-4H3,(H,25,30)(H,26,28,29)
InChIKeyZAZROKMHGVRKPP-UHFFFAOYSA-N
XLogP3.13
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pentyl]carbamate
CID 176938730
tert-butyl N-[5-(4-methoxyphenyl)pentyl]carbamate
CID 11716285
tert-butyl N-[11-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]anilino]-11-oxoundecyl]carbamate
CID 164817595
tert-butyl N-[4-[4-(2-hydroxyethoxy)phenyl]butyl]carbamate
CID 11500545
tert-butyl N-[5-[3-(2,6-dioxopiperidin-3-yl)anilino]pentyl]carbamate
CID 164540949
tert-butyl N-[[4-(dimethylsulfamoyl)phenyl]methyl]carbamate
CID 69244104
tert-butyl N-[4-[3-(2,6-dioxopiperidin-3-yl)anilino]butyl]carbamate
CID 164540922
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-methylamino]butyl]carbamate
CID 170701960
tert-butyl N-[6-[4-[1-(2-oxoazepan-3-yl)triazol-4-yl]phenyl]hexyl]carbamate
CID 175638647
methyl N-[2-(4-cyclopentylsulfonylphenyl)ethyl]carbamate
CID 110790737
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[4-[(2,7-dioxoazepan-3-yl)-methylsulfamoyl]phenyl]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[4-[(2,7-dioxoazepan-3-yl)-methylsulfamoyl]phenyl]hexyl]carbamate (CID 171843945) is tert-butyl N-[6-[4-[(2,7-dioxoazepan-3-yl)-methylsulfamoyl]phenyl]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[4-[(2,7-dioxoazepan-3-yl)-methylsulfamoyl]phenyl]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[4-[(2,7-dioxoazepan-3-yl)-methylsulfamoyl]phenyl]hexyl]carbamate is CN(C1CCCC(=O)NC1=O)S(=O)(=O)c1ccc(CCCCCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[6-[4-[(2,7-dioxoazepan-3-yl)-methylsulfamoyl]phenyl]hexyl]carbamate?
The InChIKey is ZAZROKMHGVRKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O6S/c1-24(2,3)33-23(30)25-17-8-6-5-7-10-18-13-15-19(16-14-18)34(31,32)27(4)20-11-9-12-21(28)26-22(20)29/h13-16,20H,5-12,17H2,1-4H3,(H,25,30)(H,26,28,29).
What are the key properties of tert-butyl N-[6-[4-[(2,7-dioxoazepan-3-yl)-methylsulfamoyl]phenyl]hexyl]carbamate?
tert-butyl N-[6-[4-[(2,7-dioxoazepan-3-yl)-methylsulfamoyl]phenyl]hexyl]carbamate has a molecular weight of 495.64 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[4-[(2,7-dioxoazepan-3-yl)-methylsulfamoyl]phenyl]hexyl]carbamate is sourced from PubChem (CID 171843945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).