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

C24H25ClFN3O3S2 — CID 56944384

IUPAC6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
SMILESO=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C24H25ClFN3O3S2/c25-18-4-3-17-13-23(33-22(17)14-18)34(30,31)27-9-1-2-10-29-11-7-16(8-12-29)24-20-6-5-19(26)15-21(20)32-28-24/h3-6,13-16,27H,1-2,7-12H2
InChIKeyZMIWRRKLVCCVBJ-UHFFFAOYSA-N
MW522.07 g/mol
LogP5.77
Rot. Bonds8

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

6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide (PubChem CID 56944384) has the molecular formula C24H25ClFN3O3S2 and a molecular weight of 522.07 g/mol. Its IUPAC name is 6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
PubChem CID56944384
Molecular FormulaC24H25ClFN3O3S2
Molecular Weight522.07 g/mol
Exact Mass521.10
IUPAC Name6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
SMILESO=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C24H25ClFN3O3S2/c25-18-4-3-17-13-23(33-22(17)14-18)34(30,31)27-9-1-2-10-29-11-7-16(8-12-29)24-20-6-5-19(26)15-21(20)32-28-24/h3-6,13-16,27H,1-2,7-12H2
InChIKeyZMIWRRKLVCCVBJ-UHFFFAOYSA-N
XLogP5.77
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.07
LogP ≤ 55.77
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 6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of 6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide (CID 56944384) is 6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide is O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2ccc(Cl)cc2s1.
What is the InChIKey of 6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide?
The InChIKey is ZMIWRRKLVCCVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O3S2/c25-18-4-3-17-13-23(33-22(17)14-18)34(30,31)27-9-1-2-10-29-11-7-16(8-12-29)24-20-6-5-19(26)15-21(20)32-28-24/h3-6,13-16,27H,1-2,7-12H2.
What are the key properties of 6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide?
6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide has a molecular weight of 522.07 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 56944384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).