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

C25H27ClFN3O3S2 — CID 66801210

IUPAC5-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)NCCCCN2CCC(c3noc4cc(F)ccc34)CC2)sc2ccc(Cl)cc12
InChIInChI=1S/C25H27ClFN3O3S2/c1-16-21-14-18(26)4-7-23(21)34-25(16)35(31,32)28-10-2-3-11-30-12-8-17(9-13-30)24-20-6-5-19(27)15-22(20)33-29-24/h4-7,14-15,17,28H,2-3,8-13H2,1H3
InChIKeyQVJKMHVHKSTLSO-UHFFFAOYSA-N
MW536.09 g/mol
LogP6.08
Rot. Bonds8

About 5-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide

5-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 66801210) has the molecular formula C25H27ClFN3O3S2 and a molecular weight of 536.09 g/mol. Its IUPAC name is 5-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID66801210
Molecular FormulaC25H27ClFN3O3S2
Molecular Weight536.09 g/mol
Exact Mass535.12
IUPAC Name5-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)NCCCCN2CCC(c3noc4cc(F)ccc34)CC2)sc2ccc(Cl)cc12
InChIInChI=1S/C25H27ClFN3O3S2/c1-16-21-14-18(26)4-7-23(21)34-25(16)35(31,32)28-10-2-3-11-30-12-8-17(9-13-30)24-20-6-5-19(27)15-22(20)33-29-24/h4-7,14-15,17,28H,2-3,8-13H2,1H3
InChIKeyQVJKMHVHKSTLSO-UHFFFAOYSA-N
XLogP6.08
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.09
LogP ≤ 56.08
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 5-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide (CID 66801210) is 5-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)NCCCCN2CCC(c3noc4cc(F)ccc34)CC2)sc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is QVJKMHVHKSTLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O3S2/c1-16-21-14-18(26)4-7-23(21)34-25(16)35(31,32)28-10-2-3-11-30-12-8-17(9-13-30)24-20-6-5-19(27)15-22(20)33-29-24/h4-7,14-15,17,28H,2-3,8-13H2,1H3.
What are the key properties of 5-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide?
5-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 536.09 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 66801210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).