N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]methanesulfonamide

C24H31N3O2S — CID 118022168

IUPACN-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CN(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)C1
InChIInChI=1S/C24H31N3O2S/c1-30(28,29)25-20-16-27(17-20)21-10-8-19-9-11-24(26-12-5-13-26)23(22(19)15-21)14-18-6-3-2-4-7-18/h2-4,6-8,10,15,20,23-25H,5,9,11-14,16-17H2,1H3/t23-,24+/m1/s1
InChIKeyDTCYWONIILSWPE-RPWUZVMVSA-N
MW425.60 g/mol
LogP2.77
Rot. Bonds6

About N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]methanesulfonamide

N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]methanesulfonamide (PubChem CID 118022168) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]methanesulfonamide
PubChem CID118022168
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC NameN-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CN(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)C1
InChIInChI=1S/C24H31N3O2S/c1-30(28,29)25-20-16-27(17-20)21-10-8-19-9-11-24(26-12-5-13-26)23(22(19)15-21)14-18-6-3-2-4-7-18/h2-4,6-8,10,15,20,23-25H,5,9,11-14,16-17H2,1H3/t23-,24+/m1/s1
InChIKeyDTCYWONIILSWPE-RPWUZVMVSA-N
XLogP2.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]methanesulfonamide (CID 118022168) is N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]methanesulfonamide is CS(=O)(=O)NC1CN(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)C1.
What is the InChIKey of N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]methanesulfonamide?
The InChIKey is DTCYWONIILSWPE-RPWUZVMVSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-30(28,29)25-20-16-27(17-20)21-10-8-19-9-11-24(26-12-5-13-26)23(22(19)15-21)14-18-6-3-2-4-7-18/h2-4,6-8,10,15,20,23-25H,5,9,11-14,16-17H2,1H3/t23-,24+/m1/s1.
What are the key properties of N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]methanesulfonamide?
N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]methanesulfonamide has a molecular weight of 425.60 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]methanesulfonamide is sourced from PubChem (CID 118022168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).