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

C20H24FN3O3S2 — CID 66800910

IUPACN-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccs1
InChIInChI=1S/C20H24FN3O3S2/c21-16-5-6-17-18(14-16)27-23-20(17)15-7-11-24(12-8-15)10-2-1-9-22-29(25,26)19-4-3-13-28-19/h3-6,13-15,22H,1-2,7-12H2
InChIKeyBDBDYFWUCQEXEB-UHFFFAOYSA-N
MW437.56 g/mol
LogP3.97
Rot. Bonds8

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

N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]thiophene-2-sulfonamide (PubChem CID 66800910) has the molecular formula C20H24FN3O3S2 and a molecular weight of 437.56 g/mol. Its IUPAC name is N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]thiophene-2-sulfonamide
PubChem CID66800910
Molecular FormulaC20H24FN3O3S2
Molecular Weight437.56 g/mol
Exact Mass437.12
IUPAC NameN-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccs1
InChIInChI=1S/C20H24FN3O3S2/c21-16-5-6-17-18(14-16)27-23-20(17)15-7-11-24(12-8-15)10-2-1-9-22-29(25,26)19-4-3-13-28-19/h3-6,13-15,22H,1-2,7-12H2
InChIKeyBDBDYFWUCQEXEB-UHFFFAOYSA-N
XLogP3.97
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 53.97
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-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]thiophene-2-sulfonamide?
The IUPAC name of N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]thiophene-2-sulfonamide (CID 66800910) is N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]thiophene-2-sulfonamide is O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccs1.
What is the InChIKey of N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]thiophene-2-sulfonamide?
The InChIKey is BDBDYFWUCQEXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3S2/c21-16-5-6-17-18(14-16)27-23-20(17)15-7-11-24(12-8-15)10-2-1-9-22-29(25,26)19-4-3-13-28-19/h3-6,13-15,22H,1-2,7-12H2.
What are the key properties of N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]thiophene-2-sulfonamide?
N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]thiophene-2-sulfonamide has a molecular weight of 437.56 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]thiophene-2-sulfonamide is sourced from PubChem (CID 66800910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).