N-tert-butyl-4-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]thiophene-2-sulfonamide

C23H31N3O5S3 — CID 167493772

IUPACN-tert-butyl-4-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]thiophene-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CC3(CCCCC3)c3cc(NS(C)(=O)=O)ccc32)cs1
InChIInChI=1S/C23H31N3O5S3/c1-22(2,3)25-34(30,31)20-12-16(14-32-20)21(27)26-15-23(10-6-5-7-11-23)18-13-17(8-9-19(18)26)24-33(4,28)29/h8-9,12-14,24-25H,5-7,10-11,15H2,1-4H3
InChIKeyVZIIIUMQFYUWIT-UHFFFAOYSA-N
MW525.72 g/mol
LogP4.06
Rot. Bonds5

About N-tert-butyl-4-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]thiophene-2-sulfonamide

N-tert-butyl-4-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]thiophene-2-sulfonamide (PubChem CID 167493772) has the molecular formula C23H31N3O5S3 and a molecular weight of 525.72 g/mol. Its IUPAC name is N-tert-butyl-4-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]thiophene-2-sulfonamide
PubChem CID167493772
Molecular FormulaC23H31N3O5S3
Molecular Weight525.72 g/mol
Exact Mass525.14
IUPAC NameN-tert-butyl-4-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]thiophene-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CC3(CCCCC3)c3cc(NS(C)(=O)=O)ccc32)cs1
InChIInChI=1S/C23H31N3O5S3/c1-22(2,3)25-34(30,31)20-12-16(14-32-20)21(27)26-15-23(10-6-5-7-11-23)18-13-17(8-9-19(18)26)24-33(4,28)29/h8-9,12-14,24-25H,5-7,10-11,15H2,1-4H3
InChIKeyVZIIIUMQFYUWIT-UHFFFAOYSA-N
XLogP4.06
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.72
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(tert-butyl)-2-methoxy-5-(5$#8243;-(methylsulfonamido)dispiro[cyclopropane-1,1'-cyclohexane-4',3$#8243;-indoline]-1$#8243;-carbonyl)benzenesulfonamide
CID 167493854
N-tert-butyl-3-[5-(methanesulfonamido)spiro[2H-indole-3,4'-cyclopentene]-1-carbonyl]benzenesulfonamide
CID 168726745
3-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 167493926
N-(2,2-dimethyloxetan-3-yl)-3-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]benzenesulfonamide
CID 167493723
N-(tert-butyl)-5-(5$#8243;-(ethylsulfonamido)dispiro[cyclopropane-1,1'-cyclohexane-4',3$#8243;-indoline]-1$#8243;-carbonyl)-2-fluorobenzenesulfonamide
CID 167494045
N-cyclohex-2-en-1-yl-3-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]benzenesulfonamide
CID 167493680
N-(1-methylcyclobutyl)-3-(5$#8243;-(methylsulfonamido)dispiro[cyclopropane-1,1'-cyclohexane-4',3$#8243;-indoline]-1$#8243;-carbonyl)benzenesulfonamide
CID 168726719
CID 167493685
CID 167493685
CID 167493484
CID 167493484
CID 167493686
CID 167493686
CID 167493617
CID 167493617
N-(3-methyloxetan-3-yl)-3-(5$#8243;-(methylsulfonamido)dispiro[cyclopropane-1,1'-cyclohexane-4',3$#8243;-indoline]-1$#8243;-carbonyl)benzenesulfonamide
CID 167494174

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]thiophene-2-sulfonamide?
The IUPAC name of N-tert-butyl-4-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]thiophene-2-sulfonamide (CID 167493772) is N-tert-butyl-4-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-tert-butyl-4-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]thiophene-2-sulfonamide?
The canonical SMILES for N-tert-butyl-4-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]thiophene-2-sulfonamide is CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CC3(CCCCC3)c3cc(NS(C)(=O)=O)ccc32)cs1.
What is the InChIKey of N-tert-butyl-4-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]thiophene-2-sulfonamide?
The InChIKey is VZIIIUMQFYUWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S3/c1-22(2,3)25-34(30,31)20-12-16(14-32-20)21(27)26-15-23(10-6-5-7-11-23)18-13-17(8-9-19(18)26)24-33(4,28)29/h8-9,12-14,24-25H,5-7,10-11,15H2,1-4H3.
What are the key properties of N-tert-butyl-4-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]thiophene-2-sulfonamide?
N-tert-butyl-4-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]thiophene-2-sulfonamide has a molecular weight of 525.72 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]thiophene-2-sulfonamide is sourced from PubChem (CID 167493772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).