N-[3-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclobutyl]cyclopropanesulfonamide

C21H29N3O2S2 — CID 154663143

IUPACN-[3-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclobutyl]cyclopropanesulfonamide
SMILESO=S(=O)(NC1CC(CCN2CCN(c3cccc4sccc34)CC2)C1)C1CC1
InChIInChI=1S/C21H29N3O2S2/c25-28(26,18-4-5-18)22-17-14-16(15-17)6-8-23-9-11-24(12-10-23)20-2-1-3-21-19(20)7-13-27-21/h1-3,7,13,16-18,22H,4-6,8-12,14-15H2
InChIKeyUTRKNBDWRBFFHG-UHFFFAOYSA-N
MW419.62 g/mol
LogP3.27
Rot. Bonds7

About N-[3-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclobutyl]cyclopropanesulfonamide

N-[3-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclobutyl]cyclopropanesulfonamide (PubChem CID 154663143) has the molecular formula C21H29N3O2S2 and a molecular weight of 419.62 g/mol. Its IUPAC name is N-[3-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclobutyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclobutyl]cyclopropanesulfonamide
PubChem CID154663143
Molecular FormulaC21H29N3O2S2
Molecular Weight419.62 g/mol
Exact Mass419.17
IUPAC NameN-[3-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclobutyl]cyclopropanesulfonamide
SMILESO=S(=O)(NC1CC(CCN2CCN(c3cccc4sccc34)CC2)C1)C1CC1
InChIInChI=1S/C21H29N3O2S2/c25-28(26,18-4-5-18)22-17-14-16(15-17)6-8-23-9-11-24(12-10-23)20-2-1-3-21-19(20)7-13-27-21/h1-3,7,13,16-18,22H,4-6,8-12,14-15H2
InChIKeyUTRKNBDWRBFFHG-UHFFFAOYSA-N
XLogP3.27
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.62
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,1-dimethylurea
CID 156734219
2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethanamine
CID 91076986
4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-amine
CID 156734238
7-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 138374785
4-[2-[4-(1-benzothiophen-4-yl)-1,4-diazepan-1-yl]ethyl]-4-fluorocyclohexan-1-amine
CID 165174499
7-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-9-fluoro-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 174816072
4-[2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline
CID 118626009
2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 129186547
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one
CID 24880921
2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline
CID 69468370
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3-(4-iodobutyl)pyrrolidin-2-one;hydrochloride
CID 69099246
4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]cyclohexane-1-carboxylic acid
CID 57499606

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclobutyl]cyclopropanesulfonamide?
The IUPAC name of N-[3-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclobutyl]cyclopropanesulfonamide (CID 154663143) is N-[3-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclobutyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[3-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclobutyl]cyclopropanesulfonamide?
The canonical SMILES for N-[3-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclobutyl]cyclopropanesulfonamide is O=S(=O)(NC1CC(CCN2CCN(c3cccc4sccc34)CC2)C1)C1CC1.
What is the InChIKey of N-[3-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclobutyl]cyclopropanesulfonamide?
The InChIKey is UTRKNBDWRBFFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S2/c25-28(26,18-4-5-18)22-17-14-16(15-17)6-8-23-9-11-24(12-10-23)20-2-1-3-21-19(20)7-13-27-21/h1-3,7,13,16-18,22H,4-6,8-12,14-15H2.
What are the key properties of N-[3-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclobutyl]cyclopropanesulfonamide?
N-[3-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclobutyl]cyclopropanesulfonamide has a molecular weight of 419.62 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclobutyl]cyclopropanesulfonamide is sourced from PubChem (CID 154663143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).