tert-butyl 7-(methanesulfonamido)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-1-carboxylate

C18H26N2O4S — CID 67223390

IUPACtert-butyl 7-(methanesulfonamido)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2c3ccc(NS(C)(=O)=O)cc3CC21
InChIInChI=1S/C18H26N2O4S/c1-18(2,3)24-17(21)20-9-5-6-15-14-8-7-13(19-25(4,22)23)10-12(14)11-16(15)20/h7-8,10,15-16,19H,5-6,9,11H2,1-4H3
InChIKeyKXPVHPTXRKQTEW-UHFFFAOYSA-N
MW366.48 g/mol
LogP3.10
Rot. Bonds2

About tert-butyl 7-(methanesulfonamido)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-1-carboxylate

tert-butyl 7-(methanesulfonamido)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-1-carboxylate (PubChem CID 67223390) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is tert-butyl 7-(methanesulfonamido)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(methanesulfonamido)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-1-carboxylate
PubChem CID67223390
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Nametert-butyl 7-(methanesulfonamido)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2c3ccc(NS(C)(=O)=O)cc3CC21
InChIInChI=1S/C18H26N2O4S/c1-18(2,3)24-17(21)20-9-5-6-15-14-8-7-13(19-25(4,22)23)10-12(14)11-16(15)20/h7-8,10,15-16,19H,5-6,9,11H2,1-4H3
InChIKeyKXPVHPTXRKQTEW-UHFFFAOYSA-N
XLogP3.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-(methanesulfonamido)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (4aR,9aS)-7-(methanesulfonamido)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-1-carboxylate
CID 58294516
N-[(4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-7-yl]methanesulfonamide
CID 67223326
tert-butyl 2-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 46404764
tert-butyl 3-[3-(methanesulfonamido)phenyl]piperidine-1-carboxylate
CID 174864057
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 7-oxo-2-azabicyclo[4.2.0]octane-2-carboxylate
CID 58739322
(2R)-3-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid
CID 141429069
tert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169371783
tert-butyl (2R)-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate
CID 134993115
tert-butyl 2-(methanesulfonamido)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-1-carboxylate
CID 150525384
tert-butyl 2-(3,4-dichloroanilino)pyrrolidine-1-carboxylate
CID 69179669
tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(methanesulfonamido)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 7-(methanesulfonamido)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-1-carboxylate (CID 67223390) is tert-butyl 7-(methanesulfonamido)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-(methanesulfonamido)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 7-(methanesulfonamido)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC2c3ccc(NS(C)(=O)=O)cc3CC21.
What is the InChIKey of tert-butyl 7-(methanesulfonamido)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-1-carboxylate?
The InChIKey is KXPVHPTXRKQTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-18(2,3)24-17(21)20-9-5-6-15-14-8-7-13(19-25(4,22)23)10-12(14)11-16(15)20/h7-8,10,15-16,19H,5-6,9,11H2,1-4H3.
What are the key properties of tert-butyl 7-(methanesulfonamido)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-1-carboxylate?
tert-butyl 7-(methanesulfonamido)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-1-carboxylate has a molecular weight of 366.48 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(methanesulfonamido)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-1-carboxylate is sourced from PubChem (CID 67223390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).