N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide

C18H22N2O3S2 — CID 91624557

IUPACN-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCC1CCN(S(=O)(=O)C2CC2)CC1)c1cc2ccccc2s1
InChIInChI=1S/C18H22N2O3S2/c21-18(17-11-14-3-1-2-4-16(14)24-17)19-12-13-7-9-20(10-8-13)25(22,23)15-5-6-15/h1-4,11,13,15H,5-10,12H2,(H,19,21)
InChIKeyCFRMYIBLEJRTSH-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.84
Rot. Bonds5

About N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide

N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 91624557) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID91624557
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC NameN-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCC1CCN(S(=O)(=O)C2CC2)CC1)c1cc2ccccc2s1
InChIInChI=1S/C18H22N2O3S2/c21-18(17-11-14-3-1-2-4-16(14)24-17)19-12-13-7-9-20(10-8-13)25(22,23)15-5-6-15/h1-4,11,13,15H,5-10,12H2,(H,19,21)
InChIKeyCFRMYIBLEJRTSH-UHFFFAOYSA-N
XLogP2.84
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide (CID 91624557) is N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide is O=C(NCC1CCN(S(=O)(=O)C2CC2)CC1)c1cc2ccccc2s1.
What is the InChIKey of N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is CFRMYIBLEJRTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c21-18(17-11-14-3-1-2-4-16(14)24-17)19-12-13-7-9-20(10-8-13)25(22,23)15-5-6-15/h1-4,11,13,15H,5-10,12H2,(H,19,21).
What are the key properties of N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide?
N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 378.52 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 91624557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).