4-[(6-fluoronaphthalen-2-yl)methyl]-N-[1-(2-hydroxyphenyl)sulfonylpiperidin-4-yl]-1,4-diazepane-1-carboxamide

C28H33FN4O4S — CID 71453337

IUPAC4-[(6-fluoronaphthalen-2-yl)methyl]-N-[1-(2-hydroxyphenyl)sulfonylpiperidin-4-yl]-1,4-diazepane-1-carboxamide
SMILESO=C(NC1CCN(S(=O)(=O)c2ccccc2O)CC1)N1CCCN(Cc2ccc3cc(F)ccc3c2)CC1
InChIInChI=1S/C28H33FN4O4S/c29-24-9-8-22-18-21(6-7-23(22)19-24)20-31-12-3-13-32(17-16-31)28(35)30-25-10-14-33(15-11-25)38(36,37)27-5-2-1-4-26(27)34/h1-2,4-9,18-19,25,34H,3,10-17,20H2,(H,30,35)
InChIKeyPVEVSTBCEFCESD-UHFFFAOYSA-N
MW540.66 g/mol
LogP3.76
Rot. Bonds5

About 4-[(6-fluoronaphthalen-2-yl)methyl]-N-[1-(2-hydroxyphenyl)sulfonylpiperidin-4-yl]-1,4-diazepane-1-carboxamide

4-[(6-fluoronaphthalen-2-yl)methyl]-N-[1-(2-hydroxyphenyl)sulfonylpiperidin-4-yl]-1,4-diazepane-1-carboxamide (PubChem CID 71453337) has the molecular formula C28H33FN4O4S and a molecular weight of 540.66 g/mol. Its IUPAC name is 4-[(6-fluoronaphthalen-2-yl)methyl]-N-[1-(2-hydroxyphenyl)sulfonylpiperidin-4-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[(6-fluoronaphthalen-2-yl)methyl]-N-[1-(2-hydroxyphenyl)sulfonylpiperidin-4-yl]-1,4-diazepane-1-carboxamide
PubChem CID71453337
Molecular FormulaC28H33FN4O4S
Molecular Weight540.66 g/mol
Exact Mass540.22
IUPAC Name4-[(6-fluoronaphthalen-2-yl)methyl]-N-[1-(2-hydroxyphenyl)sulfonylpiperidin-4-yl]-1,4-diazepane-1-carboxamide
SMILESO=C(NC1CCN(S(=O)(=O)c2ccccc2O)CC1)N1CCCN(Cc2ccc3cc(F)ccc3c2)CC1
InChIInChI=1S/C28H33FN4O4S/c29-24-9-8-22-18-21(6-7-23(22)19-24)20-31-12-3-13-32(17-16-31)28(35)30-25-10-14-33(15-11-25)38(36,37)27-5-2-1-4-26(27)34/h1-2,4-9,18-19,25,34H,3,10-17,20H2,(H,30,35)
InChIKeyPVEVSTBCEFCESD-UHFFFAOYSA-N
XLogP3.76
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-fluoronaphthalen-2-yl)methyl]-N-[1-(2-hydroxyphenyl)sulfonylpiperidin-4-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[(6-fluoronaphthalen-2-yl)methyl]-N-[1-(2-hydroxyphenyl)sulfonylpiperidin-4-yl]-1,4-diazepane-1-carboxamide (CID 71453337) is 4-[(6-fluoronaphthalen-2-yl)methyl]-N-[1-(2-hydroxyphenyl)sulfonylpiperidin-4-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[(6-fluoronaphthalen-2-yl)methyl]-N-[1-(2-hydroxyphenyl)sulfonylpiperidin-4-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[(6-fluoronaphthalen-2-yl)methyl]-N-[1-(2-hydroxyphenyl)sulfonylpiperidin-4-yl]-1,4-diazepane-1-carboxamide is O=C(NC1CCN(S(=O)(=O)c2ccccc2O)CC1)N1CCCN(Cc2ccc3cc(F)ccc3c2)CC1.
What is the InChIKey of 4-[(6-fluoronaphthalen-2-yl)methyl]-N-[1-(2-hydroxyphenyl)sulfonylpiperidin-4-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is PVEVSTBCEFCESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O4S/c29-24-9-8-22-18-21(6-7-23(22)19-24)20-31-12-3-13-32(17-16-31)28(35)30-25-10-14-33(15-11-25)38(36,37)27-5-2-1-4-26(27)34/h1-2,4-9,18-19,25,34H,3,10-17,20H2,(H,30,35).
What are the key properties of 4-[(6-fluoronaphthalen-2-yl)methyl]-N-[1-(2-hydroxyphenyl)sulfonylpiperidin-4-yl]-1,4-diazepane-1-carboxamide?
4-[(6-fluoronaphthalen-2-yl)methyl]-N-[1-(2-hydroxyphenyl)sulfonylpiperidin-4-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 540.66 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-fluoronaphthalen-2-yl)methyl]-N-[1-(2-hydroxyphenyl)sulfonylpiperidin-4-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 71453337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).