N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide

C25H26ClN3O2S2 — CID 10207173

IUPACN-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2ccc3[nH]cc(C4CCN5CCCC5C4)c3c2)sc2ccc(Cl)cc12
InChIInChI=1S/C25H26ClN3O2S2/c1-15-20-12-17(26)4-7-24(20)32-25(15)33(30,31)28-18-5-6-23-21(13-18)22(14-27-23)16-8-10-29-9-2-3-19(29)11-16/h4-7,12-14,16,19,27-28H,2-3,8-11H2,1H3
InChIKeyWNQXHHAUIMRSLM-UHFFFAOYSA-N
MW500.09 g/mol
LogP6.49
Rot. Bonds4

About N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide

N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 10207173) has the molecular formula C25H26ClN3O2S2 and a molecular weight of 500.09 g/mol. Its IUPAC name is N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID10207173
Molecular FormulaC25H26ClN3O2S2
Molecular Weight500.09 g/mol
Exact Mass499.12
IUPAC NameN-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2ccc3[nH]cc(C4CCN5CCCC5C4)c3c2)sc2ccc(Cl)cc12
InChIInChI=1S/C25H26ClN3O2S2/c1-15-20-12-17(26)4-7-24(20)32-25(15)33(30,31)28-18-5-6-23-21(13-18)22(14-27-23)16-8-10-29-9-2-3-19(29)11-16/h4-7,12-14,16,19,27-28H,2-3,8-11H2,1H3
InChIKeyWNQXHHAUIMRSLM-UHFFFAOYSA-N
XLogP6.49
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.09
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide with MolForge

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Related Compounds

2-[5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-1H-indol-3-yl]-N,N-diethyl-2-oxoacetamide
CID 11720304
5-chloro-N-[3-[3-(diethylamino)propyl]-1H-indol-5-yl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 10300034
5-chloro-3-methyl-N-(4-methylphenyl)-1-benzothiophene-2-sulfonamide
CID 2824261
2-[5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-methyl-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 11698821
5-chloro-N-(4-methoxy-3-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide;hydrochloride
CID 6918455
1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-1,3-diphenylurea
CID 67669036
5-chloro-N-[1-[3-(5-chloro-1H-indol-3-yl)propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 71151795
5-chloro-N,3-dimethyl-1-benzothiophene-2-sulfonamide
CID 23548743
N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-2-methylpropane-2-sulfonamide
CID 67570329
5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-propan-2-yloxyphenyl]-1-benzothiophene-2-sulfonamide
CID 18180056
methyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate
CID 56941887
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide
CID 67219628

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide (CID 10207173) is N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)Nc2ccc3[nH]cc(C4CCN5CCCC5C4)c3c2)sc2ccc(Cl)cc12.
What is the InChIKey of N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is WNQXHHAUIMRSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2S2/c1-15-20-12-17(26)4-7-24(20)32-25(15)33(30,31)28-18-5-6-23-21(13-18)22(14-27-23)16-8-10-29-9-2-3-19(29)11-16/h4-7,12-14,16,19,27-28H,2-3,8-11H2,1H3.
What are the key properties of N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide?
N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 500.09 g/mol, XLogP of 6.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 10207173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).