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

C24H25ClN4O2S2 — CID 56945046

IUPACN-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloronaphthalene-2-sulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C24H25ClN4O2S2/c25-20-8-6-19-17-21(9-7-18(19)16-20)33(30,31)26-10-3-11-28-12-14-29(15-13-28)24-22-4-1-2-5-23(22)32-27-24/h1-2,4-9,16-17,26H,3,10-15H2
InChIKeyHKXKURPRSDNOEE-UHFFFAOYSA-N
MW501.08 g/mol
LogP4.59
Rot. Bonds7

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

N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloronaphthalene-2-sulfonamide (PubChem CID 56945046) has the molecular formula C24H25ClN4O2S2 and a molecular weight of 501.08 g/mol. Its IUPAC name is N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloronaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloronaphthalene-2-sulfonamide
PubChem CID56945046
Molecular FormulaC24H25ClN4O2S2
Molecular Weight501.08 g/mol
Exact Mass500.11
IUPAC NameN-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloronaphthalene-2-sulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C24H25ClN4O2S2/c25-20-8-6-19-17-21(9-7-18(19)16-20)33(30,31)26-10-3-11-28-12-14-29(15-13-28)24-22-4-1-2-5-23(22)32-27-24/h1-2,4-9,16-17,26H,3,10-15H2
InChIKeyHKXKURPRSDNOEE-UHFFFAOYSA-N
XLogP4.59
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.08
LogP ≤ 54.59
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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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-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dichlorobenzenesulfonamide
CID 56943891
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chloronaphthalene-2-sulfonamide
CID 56945045
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
N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-methylbenzenesulfonamide
CID 66801107
N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 66801115
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide
CID 66801140
N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide
CID 66801160
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 66801605

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloronaphthalene-2-sulfonamide?
The IUPAC name of N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloronaphthalene-2-sulfonamide (CID 56945046) is N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloronaphthalene-2-sulfonamide.
What is the SMILES notation for N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloronaphthalene-2-sulfonamide?
The canonical SMILES for N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloronaphthalene-2-sulfonamide is O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc2cc(Cl)ccc2c1.
What is the InChIKey of N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloronaphthalene-2-sulfonamide?
The InChIKey is HKXKURPRSDNOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2S2/c25-20-8-6-19-17-21(9-7-18(19)16-20)33(30,31)26-10-3-11-28-12-14-29(15-13-28)24-22-4-1-2-5-23(22)32-27-24/h1-2,4-9,16-17,26H,3,10-15H2.
What are the key properties of N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloronaphthalene-2-sulfonamide?
N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloronaphthalene-2-sulfonamide has a molecular weight of 501.08 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-chloronaphthalene-2-sulfonamide is sourced from PubChem (CID 56945046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).