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

C24H29N3O5S2 — CID 168726745

IUPACN-tert-butyl-3-[5-(methanesulfonamido)spiro[2H-indole-3,4'-cyclopentene]-1-carbonyl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(C(=O)N2CC3(CC=CC3)c3cc(NS(C)(=O)=O)ccc32)c1
InChIInChI=1S/C24H29N3O5S2/c1-23(2,3)26-34(31,32)19-9-7-8-17(14-19)22(28)27-16-24(12-5-6-13-24)20-15-18(10-11-21(20)27)25-33(4,29)30/h5-11,14-15,25-26H,12-13,16H2,1-4H3
InChIKeyQVXYYCHDKDRLCV-UHFFFAOYSA-N
MW503.65 g/mol
LogP3.38
Rot. Bonds5

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

N-tert-butyl-3-[5-(methanesulfonamido)spiro[2H-indole-3,4'-cyclopentene]-1-carbonyl]benzenesulfonamide (PubChem CID 168726745) has the molecular formula C24H29N3O5S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is N-tert-butyl-3-[5-(methanesulfonamido)spiro[2H-indole-3,4'-cyclopentene]-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[5-(methanesulfonamido)spiro[2H-indole-3,4'-cyclopentene]-1-carbonyl]benzenesulfonamide
PubChem CID168726745
Molecular FormulaC24H29N3O5S2
Molecular Weight503.65 g/mol
Exact Mass503.15
IUPAC NameN-tert-butyl-3-[5-(methanesulfonamido)spiro[2H-indole-3,4'-cyclopentene]-1-carbonyl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(C(=O)N2CC3(CC=CC3)c3cc(NS(C)(=O)=O)ccc32)c1
InChIInChI=1S/C24H29N3O5S2/c1-23(2,3)26-34(31,32)19-9-7-8-17(14-19)22(28)27-16-24(12-5-6-13-24)20-15-18(10-11-21(20)27)25-33(4,29)30/h5-11,14-15,25-26H,12-13,16H2,1-4H3
InChIKeyQVXYYCHDKDRLCV-UHFFFAOYSA-N
XLogP3.38
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 167493685
CID 167493685
CID 167493625
CID 167493625
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
CID 167493911
CID 167493911
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-cyclohex-2-en-1-yl-3-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]benzenesulfonamide
CID 167493680
N-(2,2-dimethyloxetan-3-yl)-3-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]benzenesulfonamide
CID 167493723
N-tert-butyl-4-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]thiophene-2-sulfonamide
CID 167493772
CID 167493507
CID 167493507
CID 167493484
CID 167493484
3-[5-(methanesulfonamido)spiro[2H-indole-3,1'-cyclohexane]-1-carbonyl]-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 167493926

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[5-(methanesulfonamido)spiro[2H-indole-3,4'-cyclopentene]-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[5-(methanesulfonamido)spiro[2H-indole-3,4'-cyclopentene]-1-carbonyl]benzenesulfonamide (CID 168726745) is N-tert-butyl-3-[5-(methanesulfonamido)spiro[2H-indole-3,4'-cyclopentene]-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[5-(methanesulfonamido)spiro[2H-indole-3,4'-cyclopentene]-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[5-(methanesulfonamido)spiro[2H-indole-3,4'-cyclopentene]-1-carbonyl]benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1cccc(C(=O)N2CC3(CC=CC3)c3cc(NS(C)(=O)=O)ccc32)c1.
What is the InChIKey of N-tert-butyl-3-[5-(methanesulfonamido)spiro[2H-indole-3,4'-cyclopentene]-1-carbonyl]benzenesulfonamide?
The InChIKey is QVXYYCHDKDRLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S2/c1-23(2,3)26-34(31,32)19-9-7-8-17(14-19)22(28)27-16-24(12-5-6-13-24)20-15-18(10-11-21(20)27)25-33(4,29)30/h5-11,14-15,25-26H,12-13,16H2,1-4H3.
What are the key properties of N-tert-butyl-3-[5-(methanesulfonamido)spiro[2H-indole-3,4'-cyclopentene]-1-carbonyl]benzenesulfonamide?
N-tert-butyl-3-[5-(methanesulfonamido)spiro[2H-indole-3,4'-cyclopentene]-1-carbonyl]benzenesulfonamide has a molecular weight of 503.65 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[5-(methanesulfonamido)spiro[2H-indole-3,4'-cyclopentene]-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 168726745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).