N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide

C24H26N4O3S — CID 66801354

IUPACN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C24H26N4O3S/c29-32(30,21-11-10-19-6-1-2-7-20(19)18-21)25-12-5-13-27-14-16-28(17-15-27)24-22-8-3-4-9-23(22)31-26-24/h1-4,6-11,18,25H,5,12-17H2
InChIKeyCJGUBEHBJWODAS-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.47
Rot. Bonds7

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

N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide (PubChem CID 66801354) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide
PubChem CID66801354
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC NameN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C24H26N4O3S/c29-32(30,21-11-10-19-6-1-2-7-20(19)18-21)25-12-5-13-27-14-16-28(17-15-27)24-22-8-3-4-9-23(22)31-26-24/h1-4,6-11,18,25H,5,12-17H2
InChIKeyCJGUBEHBJWODAS-UHFFFAOYSA-N
XLogP3.47
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.47
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-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide (CID 66801354) is N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide is O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc2ccccc2c1.
What is the InChIKey of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide?
The InChIKey is CJGUBEHBJWODAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c29-32(30,21-11-10-19-6-1-2-7-20(19)18-21)25-12-5-13-27-14-16-28(17-15-27)24-22-8-3-4-9-23(22)31-26-24/h1-4,6-11,18,25H,5,12-17H2.
What are the key properties of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide?
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide has a molecular weight of 450.56 g/mol, XLogP of 3.47, 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-benzoxazol-3-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 66801354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).