2-methylpropyl N-[4-[4-(benzenesulfonamidomethyl)piperidin-1-yl]-3-fluorophenyl]carbamate

C23H30FN3O4S — CID 91800606

IUPAC2-methylpropyl N-[4-[4-(benzenesulfonamidomethyl)piperidin-1-yl]-3-fluorophenyl]carbamate
SMILESCC(C)COC(=O)Nc1ccc(N2CCC(CNS(=O)(=O)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C23H30FN3O4S/c1-17(2)16-31-23(28)26-19-8-9-22(21(24)14-19)27-12-10-18(11-13-27)15-25-32(29,30)20-6-4-3-5-7-20/h3-9,14,17-18,25H,10-13,15-16H2,1-2H3,(H,26,28)
InChIKeyOSYRVJBGLOVUFO-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.23
Rot. Bonds8

About 2-methylpropyl N-[4-[4-(benzenesulfonamidomethyl)piperidin-1-yl]-3-fluorophenyl]carbamate

2-methylpropyl N-[4-[4-(benzenesulfonamidomethyl)piperidin-1-yl]-3-fluorophenyl]carbamate (PubChem CID 91800606) has the molecular formula C23H30FN3O4S and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-methylpropyl N-[4-[4-(benzenesulfonamidomethyl)piperidin-1-yl]-3-fluorophenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[4-[4-(benzenesulfonamidomethyl)piperidin-1-yl]-3-fluorophenyl]carbamate
PubChem CID91800606
Molecular FormulaC23H30FN3O4S
Molecular Weight463.58 g/mol
Exact Mass463.19
IUPAC Name2-methylpropyl N-[4-[4-(benzenesulfonamidomethyl)piperidin-1-yl]-3-fluorophenyl]carbamate
SMILESCC(C)COC(=O)Nc1ccc(N2CCC(CNS(=O)(=O)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C23H30FN3O4S/c1-17(2)16-31-23(28)26-19-8-9-22(21(24)14-19)27-12-10-18(11-13-27)15-25-32(29,30)20-6-4-3-5-7-20/h3-9,14,17-18,25H,10-13,15-16H2,1-2H3,(H,26,28)
InChIKeyOSYRVJBGLOVUFO-UHFFFAOYSA-N
XLogP4.23
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[4-[4-(benzenesulfonamidomethyl)piperidin-1-yl]-3-fluorophenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[4-[4-(benzenesulfonamidomethyl)piperidin-1-yl]-3-fluorophenyl]carbamate (CID 91800606) is 2-methylpropyl N-[4-[4-(benzenesulfonamidomethyl)piperidin-1-yl]-3-fluorophenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[4-[4-(benzenesulfonamidomethyl)piperidin-1-yl]-3-fluorophenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[4-[4-(benzenesulfonamidomethyl)piperidin-1-yl]-3-fluorophenyl]carbamate is CC(C)COC(=O)Nc1ccc(N2CCC(CNS(=O)(=O)c3ccccc3)CC2)c(F)c1.
What is the InChIKey of 2-methylpropyl N-[4-[4-(benzenesulfonamidomethyl)piperidin-1-yl]-3-fluorophenyl]carbamate?
The InChIKey is OSYRVJBGLOVUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O4S/c1-17(2)16-31-23(28)26-19-8-9-22(21(24)14-19)27-12-10-18(11-13-27)15-25-32(29,30)20-6-4-3-5-7-20/h3-9,14,17-18,25H,10-13,15-16H2,1-2H3,(H,26,28).
What are the key properties of 2-methylpropyl N-[4-[4-(benzenesulfonamidomethyl)piperidin-1-yl]-3-fluorophenyl]carbamate?
2-methylpropyl N-[4-[4-(benzenesulfonamidomethyl)piperidin-1-yl]-3-fluorophenyl]carbamate has a molecular weight of 463.58 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[4-[4-(benzenesulfonamidomethyl)piperidin-1-yl]-3-fluorophenyl]carbamate is sourced from PubChem (CID 91800606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).