N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide

C23H26N4O2S3 — CID 66801173

IUPACN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cc2ccccc2s1
InChIInChI=1S/C23H26N4O2S3/c28-32(29,22-17-18-7-1-3-9-20(18)30-22)24-11-5-6-12-26-13-15-27(16-14-26)23-19-8-2-4-10-21(19)31-25-23/h1-4,7-10,17,24H,5-6,11-16H2
InChIKeyXKMZCZXGCDUIMM-UHFFFAOYSA-N
MW486.69 g/mol
LogP4.39
Rot. Bonds8

About N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide (PubChem CID 66801173) has the molecular formula C23H26N4O2S3 and a molecular weight of 486.69 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
PubChem CID66801173
Molecular FormulaC23H26N4O2S3
Molecular Weight486.69 g/mol
Exact Mass486.12
IUPAC NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cc2ccccc2s1
InChIInChI=1S/C23H26N4O2S3/c28-32(29,22-17-18-7-1-3-9-20(18)30-22)24-11-5-6-12-26-13-15-27(16-14-26)23-19-8-2-4-10-21(19)31-25-23/h1-4,7-10,17,24H,5-6,11-16H2
InChIKeyXKMZCZXGCDUIMM-UHFFFAOYSA-N
XLogP4.39
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.69
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide
CID 56944564
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzenesulfonamide
CID 56944565
N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]naphthalene-2-sulfonamide
CID 66801229
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide
CID 72699528
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide
CID 72699690
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]thiophene-2-sulfonamide
CID 86342294
trans-4-(2-(4-(Benzo[d]isothiazol-3-yl)piperazin-1-yl)ethyl)cyclohexylamine
CID 90213677
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-N-methylthiophene-2-sulfonamide
CID 134137432
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]propane-1-sulfonamide
CID 134139510
N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
CID 66800823
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
CID 66800916
N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide
CID 66800939

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide (CID 66801173) is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide is O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cc2ccccc2s1.
What is the InChIKey of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide?
The InChIKey is XKMZCZXGCDUIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S3/c28-32(29,22-17-18-7-1-3-9-20(18)30-22)24-11-5-6-12-26-13-15-27(16-14-26)23-19-8-2-4-10-21(19)31-25-23/h1-4,7-10,17,24H,5-6,11-16H2.
What are the key properties of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide?
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide has a molecular weight of 486.69 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 66801173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).