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

C21H24Cl2N4O2S2 — CID 56943891

IUPACN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dichlorobenzenesulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H24Cl2N4O2S2/c22-18-8-7-16(15-19(18)23)31(28,29)24-9-3-4-10-26-11-13-27(14-12-26)21-17-5-1-2-6-20(17)30-25-21/h1-2,5-8,15,24H,3-4,9-14H2
InChIKeyFBKYNXBETLTSPE-UHFFFAOYSA-N
MW499.49 g/mol
LogP4.48
Rot. Bonds8

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

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dichlorobenzenesulfonamide (PubChem CID 56943891) has the molecular formula C21H24Cl2N4O2S2 and a molecular weight of 499.49 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dichlorobenzenesulfonamide
PubChem CID56943891
Molecular FormulaC21H24Cl2N4O2S2
Molecular Weight499.49 g/mol
Exact Mass498.07
IUPAC NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dichlorobenzenesulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H24Cl2N4O2S2/c22-18-8-7-16(15-19(18)23)31(28,29)24-9-3-4-10-26-11-13-27(14-12-26)21-17-5-1-2-6-20(17)30-25-21/h1-2,5-8,15,24H,3-4,9-14H2
InChIKeyFBKYNXBETLTSPE-UHFFFAOYSA-N
XLogP4.48
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-3,4-dichlorobenzenesulfonamide?
The IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dichlorobenzenesulfonamide (CID 56943891) is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dichlorobenzenesulfonamide?
The canonical SMILES for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dichlorobenzenesulfonamide is O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dichlorobenzenesulfonamide?
The InChIKey is FBKYNXBETLTSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O2S2/c22-18-8-7-16(15-19(18)23)31(28,29)24-9-3-4-10-26-11-13-27(14-12-26)21-17-5-1-2-6-20(17)30-25-21/h1-2,5-8,15,24H,3-4,9-14H2.
What are the key properties of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dichlorobenzenesulfonamide?
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dichlorobenzenesulfonamide has a molecular weight of 499.49 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dichlorobenzenesulfonamide is sourced from PubChem (CID 56943891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).