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

C23H25ClN4O2S3 — CID 66801605

IUPACN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chloro-1-benzothiophene-2-sulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C23H25ClN4O2S3/c24-18-8-7-17-15-22(31-21(17)16-18)33(29,30)25-9-3-4-10-27-11-13-28(14-12-27)23-19-5-1-2-6-20(19)32-26-23/h1-2,5-8,15-16,25H,3-4,9-14H2
InChIKeyJJLIADRRWNTBBL-UHFFFAOYSA-N
MW521.13 g/mol
LogP5.05
Rot. Bonds8

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

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chloro-1-benzothiophene-2-sulfonamide (PubChem CID 66801605) has the molecular formula C23H25ClN4O2S3 and a molecular weight of 521.13 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chloro-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chloro-1-benzothiophene-2-sulfonamide
PubChem CID66801605
Molecular FormulaC23H25ClN4O2S3
Molecular Weight521.13 g/mol
Exact Mass520.08
IUPAC NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chloro-1-benzothiophene-2-sulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C23H25ClN4O2S3/c24-18-8-7-17-15-22(31-21(17)16-18)33(29,30)25-9-3-4-10-27-11-13-28(14-12-27)23-19-5-1-2-6-20(19)32-26-23/h1-2,5-8,15-16,25H,3-4,9-14H2
InChIKeyJJLIADRRWNTBBL-UHFFFAOYSA-N
XLogP5.05
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.13
LogP ≤ 55.05
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-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chloro-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chloro-1-benzothiophene-2-sulfonamide (CID 66801605) is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chloro-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chloro-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chloro-1-benzothiophene-2-sulfonamide is O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cc2ccc(Cl)cc2s1.
What is the InChIKey of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chloro-1-benzothiophene-2-sulfonamide?
The InChIKey is JJLIADRRWNTBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2S3/c24-18-8-7-17-15-22(31-21(17)16-18)33(29,30)25-9-3-4-10-27-11-13-28(14-12-27)23-19-5-1-2-6-20(19)32-26-23/h1-2,5-8,15-16,25H,3-4,9-14H2.
What are the key properties of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chloro-1-benzothiophene-2-sulfonamide?
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chloro-1-benzothiophene-2-sulfonamide has a molecular weight of 521.13 g/mol, XLogP of 5.05, 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]-6-chloro-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 66801605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).