N-[4-[2-[6-[3-(methanesulfonamido)phenyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]methanesulfonamide;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;propylbenzene

C44H59N5O6S3 — CID 159351782

IUPACN-[4-[2-[6-[3-(methanesulfonamido)phenyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]methanesulfonamide;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;propylbenzene
SMILESCC1(c2cccc(NS(C)(=O)=O)c2)C2CN(CCc3ccc(NS(C)(=O)=O)cc3)CC21.CC1(c2cccc(NS(C)(=O)=O)c2)C2CNCC21.CCCc1ccccc1
InChIInChI=1S/C22H29N3O4S2.C13H18N2O2S.C9H12/c1-22(17-5-4-6-19(13-17)24-31(3,28)29)20-14-25(15-21(20)22)12-11-16-7-9-18(10-8-16)23-30(2,26)27;1-13(11-7-14-8-12(11)13)9-4-3-5-10(6-9)15-18(2,16)17;1-2-6-9-7-4-3-5-8-9/h4-10,13,20-21,23-24H,11-12,14-15H2,1-3H3;3-6,11-12,14-15H,7-8H2,1-2H3;3-5,7-8H,2,6H2,1H3
InChIKeyLHKJVRJWTZWSRN-UHFFFAOYSA-N
MW850.19 g/mol
LogP6.30
Rot. Bonds13

About N-[4-[2-[6-[3-(methanesulfonamido)phenyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]methanesulfonamide;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;propylbenzene

N-[4-[2-[6-[3-(methanesulfonamido)phenyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]methanesulfonamide;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;propylbenzene (PubChem CID 159351782) has the molecular formula C44H59N5O6S3 and a molecular weight of 850.19 g/mol. Its IUPAC name is N-[4-[2-[6-[3-(methanesulfonamido)phenyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]methanesulfonamide;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;propylbenzene.

Molecular Properties

Compound NameN-[4-[2-[6-[3-(methanesulfonamido)phenyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]methanesulfonamide;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;propylbenzene
PubChem CID159351782
Molecular FormulaC44H59N5O6S3
Molecular Weight850.19 g/mol
Exact Mass849.36
IUPAC NameN-[4-[2-[6-[3-(methanesulfonamido)phenyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]methanesulfonamide;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;propylbenzene
SMILESCC1(c2cccc(NS(C)(=O)=O)c2)C2CN(CCc3ccc(NS(C)(=O)=O)cc3)CC21.CC1(c2cccc(NS(C)(=O)=O)c2)C2CNCC21.CCCc1ccccc1
InChIInChI=1S/C22H29N3O4S2.C13H18N2O2S.C9H12/c1-22(17-5-4-6-19(13-17)24-31(3,28)29)20-14-25(15-21(20)22)12-11-16-7-9-18(10-8-16)23-30(2,26)27;1-13(11-7-14-8-12(11)13)9-4-3-5-10(6-9)15-18(2,16)17;1-2-6-9-7-4-3-5-8-9/h4-10,13,20-21,23-24H,11-12,14-15H2,1-3H3;3-6,11-12,14-15H,7-8H2,1-2H3;3-5,7-8H,2,6H2,1H3
InChIKeyLHKJVRJWTZWSRN-UHFFFAOYSA-N
XLogP6.30
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.19
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-[6-[3-(methanesulfonamido)phenyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]methanesulfonamide;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;propylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[6-[3-(methanesulfonamido)phenyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]methanesulfonamide;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;propylbenzene?
The IUPAC name of N-[4-[2-[6-[3-(methanesulfonamido)phenyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]methanesulfonamide;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;propylbenzene (CID 159351782) is N-[4-[2-[6-[3-(methanesulfonamido)phenyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]methanesulfonamide;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;propylbenzene.
What is the SMILES notation for N-[4-[2-[6-[3-(methanesulfonamido)phenyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]methanesulfonamide;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;propylbenzene?
The canonical SMILES for N-[4-[2-[6-[3-(methanesulfonamido)phenyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]methanesulfonamide;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;propylbenzene is CC1(c2cccc(NS(C)(=O)=O)c2)C2CN(CCc3ccc(NS(C)(=O)=O)cc3)CC21.CC1(c2cccc(NS(C)(=O)=O)c2)C2CNCC21.CCCc1ccccc1.
What is the InChIKey of N-[4-[2-[6-[3-(methanesulfonamido)phenyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]methanesulfonamide;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;propylbenzene?
The InChIKey is LHKJVRJWTZWSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S2.C13H18N2O2S.C9H12/c1-22(17-5-4-6-19(13-17)24-31(3,28)29)20-14-25(15-21(20)22)12-11-16-7-9-18(10-8-16)23-30(2,26)27;1-13(11-7-14-8-12(11)13)9-4-3-5-10(6-9)15-18(2,16)17;1-2-6-9-7-4-3-5-8-9/h4-10,13,20-21,23-24H,11-12,14-15H2,1-3H3;3-6,11-12,14-15H,7-8H2,1-2H3;3-5,7-8H,2,6H2,1H3.
What are the key properties of N-[4-[2-[6-[3-(methanesulfonamido)phenyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]methanesulfonamide;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;propylbenzene?
N-[4-[2-[6-[3-(methanesulfonamido)phenyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]methanesulfonamide;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;propylbenzene has a molecular weight of 850.19 g/mol, XLogP of 6.30, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[6-[3-(methanesulfonamido)phenyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]methanesulfonamide;N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;propylbenzene is sourced from PubChem (CID 159351782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).