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

C25H28N4O2S2 — CID 56944564

IUPACN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C25H28N4O2S2/c30-33(31,22-12-11-20-7-1-2-8-21(20)19-22)26-13-5-6-14-28-15-17-29(18-16-28)25-23-9-3-4-10-24(23)32-27-25/h1-4,7-12,19,26H,5-6,13-18H2
InChIKeyRCWSDRYOQJIECB-UHFFFAOYSA-N
MW480.66 g/mol
LogP4.33
Rot. Bonds8

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

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide (PubChem CID 56944564) has the molecular formula C25H28N4O2S2 and a molecular weight of 480.66 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide
PubChem CID56944564
Molecular FormulaC25H28N4O2S2
Molecular Weight480.66 g/mol
Exact Mass480.17
IUPAC NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C25H28N4O2S2/c30-33(31,22-12-11-20-7-1-2-8-21(20)19-22)26-13-5-6-14-28-15-17-29(18-16-28)25-23-9-3-4-10-24(23)32-27-25/h1-4,7-12,19,26H,5-6,13-18H2
InChIKeyRCWSDRYOQJIECB-UHFFFAOYSA-N
XLogP4.33
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.66
LogP ≤ 54.33
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]naphthalene-2-sulfonamide?
The IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide (CID 56944564) is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide is O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc2ccccc2c1.
What is the InChIKey of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide?
The InChIKey is RCWSDRYOQJIECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S2/c30-33(31,22-12-11-20-7-1-2-8-21(20)19-22)26-13-5-6-14-28-15-17-29(18-16-28)25-23-9-3-4-10-24(23)32-27-25/h1-4,7-12,19,26H,5-6,13-18H2.
What are the key properties of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide?
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide has a molecular weight of 480.66 g/mol, XLogP of 4.33, 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]naphthalene-2-sulfonamide is sourced from PubChem (CID 56944564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).