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

C23H28FN3O3S — CID 56944667

IUPACN-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIInChI=1S/C23H28FN3O3S/c1-17-5-4-6-20(15-17)31(28,29)25-11-2-3-12-27-13-9-18(10-14-27)23-21-8-7-19(24)16-22(21)30-26-23/h4-8,15-16,18,25H,2-3,9-14H2,1H3
InChIKeyBPVLKJSAFIGBKX-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.21
Rot. Bonds8

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

N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methylbenzenesulfonamide (PubChem CID 56944667) has the molecular formula C23H28FN3O3S and a molecular weight of 445.56 g/mol. Its IUPAC name is N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methylbenzenesulfonamide
PubChem CID56944667
Molecular FormulaC23H28FN3O3S
Molecular Weight445.56 g/mol
Exact Mass445.18
IUPAC NameN-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIInChI=1S/C23H28FN3O3S/c1-17-5-4-6-20(15-17)31(28,29)25-11-2-3-12-27-13-9-18(10-14-27)23-21-8-7-19(24)16-22(21)30-26-23/h4-8,15-16,18,25H,2-3,9-14H2,1H3
InChIKeyBPVLKJSAFIGBKX-UHFFFAOYSA-N
XLogP4.21
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.21
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 N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methylbenzenesulfonamide (CID 56944667) is N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)NCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1.
What is the InChIKey of N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methylbenzenesulfonamide?
The InChIKey is BPVLKJSAFIGBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3S/c1-17-5-4-6-20(15-17)31(28,29)25-11-2-3-12-27-13-9-18(10-14-27)23-21-8-7-19(24)16-22(21)30-26-23/h4-8,15-16,18,25H,2-3,9-14H2,1H3.
What are the key properties of N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methylbenzenesulfonamide?
N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methylbenzenesulfonamide has a molecular weight of 445.56 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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]-3-methylbenzenesulfonamide is sourced from PubChem (CID 56944667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).