N-(2,2-dimethyloxetan-3-yl)-3-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]benzenesulfonamide

C26H33N3O6S2 — CID 167493723

IUPACN-(2,2-dimethyloxetan-3-yl)-3-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]benzenesulfonamide
SMILESCC1(C)OCC1NS(=O)(=O)c1cccc(C(=O)N2CC3(CCCCC3)c3cc(NS(C)(=O)=O)ccc32)c1
InChIInChI=1S/C26H33N3O6S2/c1-25(2)23(16-35-25)28-37(33,34)20-9-7-8-18(14-20)24(30)29-17-26(12-5-4-6-13-26)21-15-19(10-11-22(21)29)27-36(3,31)32/h7-11,14-15,23,27-28H,4-6,12-13,16-17H2,1-3H3
InChIKeyNKLJIEWPANFWHX-UHFFFAOYSA-N
MW547.70 g/mol
LogP3.38
Rot. Bonds6

About N-(2,2-dimethyloxetan-3-yl)-3-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]benzenesulfonamide

N-(2,2-dimethyloxetan-3-yl)-3-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]benzenesulfonamide (PubChem CID 167493723) has the molecular formula C26H33N3O6S2 and a molecular weight of 547.70 g/mol. Its IUPAC name is N-(2,2-dimethyloxetan-3-yl)-3-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-dimethyloxetan-3-yl)-3-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]benzenesulfonamide
PubChem CID167493723
Molecular FormulaC26H33N3O6S2
Molecular Weight547.70 g/mol
Exact Mass547.18
IUPAC NameN-(2,2-dimethyloxetan-3-yl)-3-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]benzenesulfonamide
SMILESCC1(C)OCC1NS(=O)(=O)c1cccc(C(=O)N2CC3(CCCCC3)c3cc(NS(C)(=O)=O)ccc32)c1
InChIInChI=1S/C26H33N3O6S2/c1-25(2)23(16-35-25)28-37(33,34)20-9-7-8-18(14-20)24(30)29-17-26(12-5-4-6-13-26)21-15-19(10-11-22(21)29)27-36(3,31)32/h7-11,14-15,23,27-28H,4-6,12-13,16-17H2,1-3H3
InChIKeyNKLJIEWPANFWHX-UHFFFAOYSA-N
XLogP3.38
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.70
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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$#8243;-carbonyl)benzenesulfonamide
CID 168726719
N-(3-methyloxetan-3-yl)-3-(5$#8243;-(methylsulfonamido)dispiro[cyclopropane-1,1'-cyclohexane-4',3$#8243;-indoline]-1$#8243;-carbonyl)benzenesulfonamide
CID 167494174
3-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 167493926
CID 167493685
CID 167493685
CID 167493617
CID 167493617
CID 167493484
CID 167493484
CID 167493507
CID 167493507
N-(2-allylcyclopropyl)-3-(5$#8243;-(methylsulfonamido)dispiro[cyclopropane-1,1'-cyclohexane-4',3$#8243;-indoline]-1$#8243;-carbonyl)benzenesulfonamide
CID 167493689
CID 167493911
CID 167493911
N-tert-butyl-3-[5-(methanesulfonamido)spiro[2H-indole-3,4'-cyclopentene]-1-carbonyl]benzenesulfonamide
CID 168726745
CID 167494190
CID 167494190

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyloxetan-3-yl)-3-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-(2,2-dimethyloxetan-3-yl)-3-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]benzenesulfonamide (CID 167493723) is N-(2,2-dimethyloxetan-3-yl)-3-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-(2,2-dimethyloxetan-3-yl)-3-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-(2,2-dimethyloxetan-3-yl)-3-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]benzenesulfonamide is CC1(C)OCC1NS(=O)(=O)c1cccc(C(=O)N2CC3(CCCCC3)c3cc(NS(C)(=O)=O)ccc32)c1.
What is the InChIKey of N-(2,2-dimethyloxetan-3-yl)-3-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]benzenesulfonamide?
The InChIKey is NKLJIEWPANFWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O6S2/c1-25(2)23(16-35-25)28-37(33,34)20-9-7-8-18(14-20)24(30)29-17-26(12-5-4-6-13-26)21-15-19(10-11-22(21)29)27-36(3,31)32/h7-11,14-15,23,27-28H,4-6,12-13,16-17H2,1-3H3.
What are the key properties of N-(2,2-dimethyloxetan-3-yl)-3-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]benzenesulfonamide?
N-(2,2-dimethyloxetan-3-yl)-3-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]benzenesulfonamide has a molecular weight of 547.70 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyloxetan-3-yl)-3-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 167493723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).