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

C22H24N4O2S3 — CID 66801000

IUPACN-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1cc2ccccc2s1
InChIInChI=1S/C22H24N4O2S3/c27-31(28,21-16-17-6-1-3-8-19(17)29-21)23-10-5-11-25-12-14-26(15-13-25)22-18-7-2-4-9-20(18)30-24-22/h1-4,6-9,16,23H,5,10-15H2
InChIKeyMDQMLURYMYEWDH-UHFFFAOYSA-N
MW472.66 g/mol
LogP4.00
Rot. Bonds7

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

N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide (PubChem CID 66801000) has the molecular formula C22H24N4O2S3 and a molecular weight of 472.66 g/mol. Its IUPAC name is N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide
PubChem CID66801000
Molecular FormulaC22H24N4O2S3
Molecular Weight472.66 g/mol
Exact Mass472.11
IUPAC NameN-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1cc2ccccc2s1
InChIInChI=1S/C22H24N4O2S3/c27-31(28,21-16-17-6-1-3-8-19(17)29-21)23-10-5-11-25-12-14-26(15-13-25)22-18-7-2-4-9-20(18)30-24-22/h1-4,6-9,16,23H,5,10-15H2
InChIKeyMDQMLURYMYEWDH-UHFFFAOYSA-N
XLogP4.00
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 54.00
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
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
N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methylbenzenesulfonamide
CID 66800942

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide (CID 66801000) is N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide is O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1cc2ccccc2s1.
What is the InChIKey of N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide?
The InChIKey is MDQMLURYMYEWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S3/c27-31(28,21-16-17-6-1-3-8-19(17)29-21)23-10-5-11-25-12-14-26(15-13-25)22-18-7-2-4-9-20(18)30-24-22/h1-4,6-9,16,23H,5,10-15H2.
What are the key properties of N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide?
N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide has a molecular weight of 472.66 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 66801000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).