N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;2-(1-methylindol-3-yl)acetic acid;N-[3-[6-methyl-3-[2-(1-methylindol-3-yl)acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

C48H56N6O7S2 — CID 162044329

IUPACN-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;2-(1-methylindol-3-yl)acetic acid;N-[3-[6-methyl-3-[2-(1-methylindol-3-yl)acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILESCC1(c2cccc(NS(C)(=O)=O)c2)C2CNCC21.Cn1cc(CC(=O)N2CC3C(C2)C3(C)c2cccc(NS(C)(=O)=O)c2)c2ccccc21.Cn1cc(CC(=O)O)c2ccccc21
InChIInChI=1S/C24H27N3O3S.C13H18N2O2S.C11H11NO2/c1-24(17-7-6-8-18(12-17)25-31(3,29)30)20-14-27(15-21(20)24)23(28)11-16-13-26(2)22-10-5-4-9-19(16)22;1-13(11-7-14-8-12(11)13)9-4-3-5-10(6-9)15-18(2,16)17;1-12-7-8(6-11(13)14)9-4-2-3-5-10(9)12/h4-10,12-13,20-21,25H,11,14-15H2,1-3H3;3-6,11-12,14-15H,7-8H2,1-2H3;2-5,7H,6H2,1H3,(H,13,14)
InChIKeyYXRPQKJJAMSJOW-UHFFFAOYSA-N
MW893.14 g/mol
LogP6.11
Rot. Bonds10

About N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;2-(1-methylindol-3-yl)acetic acid;N-[3-[6-methyl-3-[2-(1-methylindol-3-yl)acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;2-(1-methylindol-3-yl)acetic acid;N-[3-[6-methyl-3-[2-(1-methylindol-3-yl)acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (PubChem CID 162044329) has the molecular formula C48H56N6O7S2 and a molecular weight of 893.14 g/mol. Its IUPAC name is N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;2-(1-methylindol-3-yl)acetic acid;N-[3-[6-methyl-3-[2-(1-methylindol-3-yl)acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;2-(1-methylindol-3-yl)acetic acid;N-[3-[6-methyl-3-[2-(1-methylindol-3-yl)acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
PubChem CID162044329
Molecular FormulaC48H56N6O7S2
Molecular Weight893.14 g/mol
Exact Mass892.37
IUPAC NameN-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;2-(1-methylindol-3-yl)acetic acid;N-[3-[6-methyl-3-[2-(1-methylindol-3-yl)acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILESCC1(c2cccc(NS(C)(=O)=O)c2)C2CNCC21.Cn1cc(CC(=O)N2CC3C(C2)C3(C)c2cccc(NS(C)(=O)=O)c2)c2ccccc21.Cn1cc(CC(=O)O)c2ccccc21
InChIInChI=1S/C24H27N3O3S.C13H18N2O2S.C11H11NO2/c1-24(17-7-6-8-18(12-17)25-31(3,29)30)20-14-27(15-21(20)24)23(28)11-16-13-26(2)22-10-5-4-9-19(16)22;1-13(11-7-14-8-12(11)13)9-4-3-5-10(6-9)15-18(2,16)17;1-12-7-8(6-11(13)14)9-4-2-3-5-10(9)12/h4-10,12-13,20-21,25H,11,14-15H2,1-3H3;3-6,11-12,14-15H,7-8H2,1-2H3;2-5,7H,6H2,1H3,(H,13,14)
InChIKeyYXRPQKJJAMSJOW-UHFFFAOYSA-N
XLogP6.11
TPSA171.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.14
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;2-(1-methylindol-3-yl)acetic acid;N-[3-[6-methyl-3-[2-(1-methylindol-3-yl)acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;2-(1-methylindol-3-yl)acetic acid;N-[3-[6-methyl-3-[2-(1-methylindol-3-yl)acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;2-(1-methylindol-3-yl)acetic acid;N-[3-[6-methyl-3-[2-(1-methylindol-3-yl)acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (CID 162044329) is N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;2-(1-methylindol-3-yl)acetic acid;N-[3-[6-methyl-3-[2-(1-methylindol-3-yl)acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;2-(1-methylindol-3-yl)acetic acid;N-[3-[6-methyl-3-[2-(1-methylindol-3-yl)acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;2-(1-methylindol-3-yl)acetic acid;N-[3-[6-methyl-3-[2-(1-methylindol-3-yl)acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is CC1(c2cccc(NS(C)(=O)=O)c2)C2CNCC21.Cn1cc(CC(=O)N2CC3C(C2)C3(C)c2cccc(NS(C)(=O)=O)c2)c2ccccc21.Cn1cc(CC(=O)O)c2ccccc21.
What is the InChIKey of N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;2-(1-methylindol-3-yl)acetic acid;N-[3-[6-methyl-3-[2-(1-methylindol-3-yl)acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The InChIKey is YXRPQKJJAMSJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S.C13H18N2O2S.C11H11NO2/c1-24(17-7-6-8-18(12-17)25-31(3,29)30)20-14-27(15-21(20)24)23(28)11-16-13-26(2)22-10-5-4-9-19(16)22;1-13(11-7-14-8-12(11)13)9-4-3-5-10(6-9)15-18(2,16)17;1-12-7-8(6-11(13)14)9-4-2-3-5-10(9)12/h4-10,12-13,20-21,25H,11,14-15H2,1-3H3;3-6,11-12,14-15H,7-8H2,1-2H3;2-5,7H,6H2,1H3,(H,13,14).
What are the key properties of N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;2-(1-methylindol-3-yl)acetic acid;N-[3-[6-methyl-3-[2-(1-methylindol-3-yl)acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;2-(1-methylindol-3-yl)acetic acid;N-[3-[6-methyl-3-[2-(1-methylindol-3-yl)acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide has a molecular weight of 893.14 g/mol, XLogP of 6.11, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide;2-(1-methylindol-3-yl)acetic acid;N-[3-[6-methyl-3-[2-(1-methylindol-3-yl)acetyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 162044329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).