N-[1-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide

C29H35N5O2S — CID 123673693

IUPACN-[1-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NC2CN(c3ccc4c(c3)C(Cc3ccccc3)C(N3CC5CC5C3)CC4)C2)c1
InChIInChI=1S/C29H35N5O2S/c1-32-18-29(30-19-32)37(35,36)31-24-16-33(17-24)25-9-7-21-8-10-28(34-14-22-12-23(22)15-34)27(26(21)13-25)11-20-5-3-2-4-6-20/h2-7,9,13,18-19,22-24,27-28,31H,8,10-12,14-17H2,1H3
InChIKeyBEMMYQADKNMVRX-UHFFFAOYSA-N
MW517.70 g/mol
LogP3.18
Rot. Bonds7

About N-[1-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide

N-[1-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 123673693) has the molecular formula C29H35N5O2S and a molecular weight of 517.70 g/mol. Its IUPAC name is N-[1-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide
PubChem CID123673693
Molecular FormulaC29H35N5O2S
Molecular Weight517.70 g/mol
Exact Mass517.25
IUPAC NameN-[1-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NC2CN(c3ccc4c(c3)C(Cc3ccccc3)C(N3CC5CC5C3)CC4)C2)c1
InChIInChI=1S/C29H35N5O2S/c1-32-18-29(30-19-32)37(35,36)31-24-16-33(17-24)25-9-7-21-8-10-28(34-14-22-12-23(22)15-34)27(26(21)13-25)11-20-5-3-2-4-6-20/h2-7,9,13,18-19,22-24,27-28,31H,8,10-12,14-17H2,1H3
InChIKeyBEMMYQADKNMVRX-UHFFFAOYSA-N
XLogP3.18
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.70
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[1-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide (CID 123673693) is N-[1-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[1-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[1-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NC2CN(c3ccc4c(c3)C(Cc3ccccc3)C(N3CC5CC5C3)CC4)C2)c1.
What is the InChIKey of N-[1-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is BEMMYQADKNMVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2S/c1-32-18-29(30-19-32)37(35,36)31-24-16-33(17-24)25-9-7-21-8-10-28(34-14-22-12-23(22)15-34)27(26(21)13-25)11-20-5-3-2-4-6-20/h2-7,9,13,18-19,22-24,27-28,31H,8,10-12,14-17H2,1H3.
What are the key properties of N-[1-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide?
N-[1-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 517.70 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 123673693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).