6-chloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide

C25H25ClFN3O3S — CID 66801120

IUPAC6-chloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide
SMILESO=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C25H25ClFN3O3S/c26-20-4-2-19-15-22(6-3-18(19)14-20)34(31,32)28-10-1-11-30-12-8-17(9-13-30)25-23-7-5-21(27)16-24(23)33-29-25/h2-7,14-17,28H,1,8-13H2
InChIKeyMAKSMZIXXYIHFQ-UHFFFAOYSA-N
MW502.01 g/mol
LogP5.32
Rot. Bonds7

About 6-chloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide

6-chloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide (PubChem CID 66801120) has the molecular formula C25H25ClFN3O3S and a molecular weight of 502.01 g/mol. Its IUPAC name is 6-chloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide
PubChem CID66801120
Molecular FormulaC25H25ClFN3O3S
Molecular Weight502.01 g/mol
Exact Mass501.13
IUPAC Name6-chloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide
SMILESO=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C25H25ClFN3O3S/c26-20-4-2-19-15-22(6-3-18(19)14-20)34(31,32)28-10-1-11-30-12-8-17(9-13-30)25-23-7-5-21(27)16-24(23)33-29-25/h2-7,14-17,28H,1,8-13H2
InChIKeyMAKSMZIXXYIHFQ-UHFFFAOYSA-N
XLogP5.32
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.01
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-chloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide?
The IUPAC name of 6-chloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide (CID 66801120) is 6-chloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide.
What is the SMILES notation for 6-chloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide?
The canonical SMILES for 6-chloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide is O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2cc(Cl)ccc2c1.
What is the InChIKey of 6-chloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide?
The InChIKey is MAKSMZIXXYIHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O3S/c26-20-4-2-19-15-22(6-3-18(19)14-20)34(31,32)28-10-1-11-30-12-8-17(9-13-30)25-23-7-5-21(27)16-24(23)33-29-25/h2-7,14-17,28H,1,8-13H2.
What are the key properties of 6-chloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide?
6-chloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide has a molecular weight of 502.01 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 66801120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).