N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide

C22H23ClN4O2S3 — CID 66801115

IUPACN-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C22H23ClN4O2S3/c23-17-7-6-16-14-21(30-20(16)15-17)32(28,29)24-8-3-9-26-10-12-27(13-11-26)22-18-4-1-2-5-19(18)31-25-22/h1-2,4-7,14-15,24H,3,8-13H2
InChIKeyKXOTZGMYAFGHKG-UHFFFAOYSA-N
MW507.11 g/mol
LogP4.66
Rot. Bonds7

About N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide

N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide (PubChem CID 66801115) has the molecular formula C22H23ClN4O2S3 and a molecular weight of 507.11 g/mol. Its IUPAC name is N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide
PubChem CID66801115
Molecular FormulaC22H23ClN4O2S3
Molecular Weight507.11 g/mol
Exact Mass506.07
IUPAC NameN-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C22H23ClN4O2S3/c23-17-7-6-16-14-21(30-20(16)15-17)32(28,29)24-8-3-9-26-10-12-27(13-11-26)22-18-4-1-2-5-19(18)31-25-22/h1-2,4-7,14-15,24H,3,8-13H2
InChIKeyKXOTZGMYAFGHKG-UHFFFAOYSA-N
XLogP4.66
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.11
LogP ≤ 54.66
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide (CID 66801115) is N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide is O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1cc2ccc(Cl)cc2s1.
What is the InChIKey of N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide?
The InChIKey is KXOTZGMYAFGHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S3/c23-17-7-6-16-14-21(30-20(16)15-17)32(28,29)24-8-3-9-26-10-12-27(13-11-26)22-18-4-1-2-5-19(18)31-25-22/h1-2,4-7,14-15,24H,3,8-13H2.
What are the key properties of N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide?
N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide has a molecular weight of 507.11 g/mol, XLogP of 4.66, 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]-6-chloro-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 66801115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).