4-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide

C22H22N4O3S2 — CID 59466340

IUPAC4-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN1C(=O)C2(CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2)c2ccccc21
InChIInChI=1S/C22H22N4O3S2/c1-25-19-5-3-2-4-18(19)22(20(25)27)10-13-26(14-11-22)16-6-8-17(9-7-16)31(28,29)24-21-23-12-15-30-21/h2-9,12,15H,10-11,13-14H2,1H3,(H,23,24)
InChIKeyNXNCQWLDQKEPTQ-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.46
Rot. Bonds4

About 4-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 59466340) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 4-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID59466340
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC Name4-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN1C(=O)C2(CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2)c2ccccc21
InChIInChI=1S/C22H22N4O3S2/c1-25-19-5-3-2-4-18(19)22(20(25)27)10-13-26(14-11-22)16-6-8-17(9-7-16)31(28,29)24-21-23-12-15-30-21/h2-9,12,15H,10-11,13-14H2,1H3,(H,23,24)
InChIKeyNXNCQWLDQKEPTQ-UHFFFAOYSA-N
XLogP3.46
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(2-fluorophenyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59465896
4-(3-methylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59466120
4-[3-(aminomethyl)azetidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59465914
4-(7,9-diamino-6,8,10-triazaspiro[4.5]deca-6,8-dien-10-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 170453995
4-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 980635
CID 59909654
CID 59909654
4-(methanesulfonamido)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 653937
4-[4-[(2R)-2-indol-1-ylpropanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 89403897
4-(2,5-dihydroxypyrrol-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 54037138
4-(3-ethyl-2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 90767532
1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid
CID 115914201
1'-(5-ethylpyrimidin-2-yl)-1-methylspiro[indole-3,4'-piperidine]-2-one
CID 97452598

Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 59466340) is 4-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide is CN1C(=O)C2(CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2)c2ccccc21.
What is the InChIKey of 4-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is NXNCQWLDQKEPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-25-19-5-3-2-4-18(19)22(20(25)27)10-13-26(14-11-22)16-6-8-17(9-7-16)31(28,29)24-21-23-12-15-30-21/h2-9,12,15H,10-11,13-14H2,1H3,(H,23,24).
What are the key properties of 4-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 454.58 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 59466340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).