N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-1,3-benzodioxole-5-carboxamide

C18H20N2O5S2 — CID 17481811

IUPACN-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCCCC2)s1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N2O5S2/c21-18(13-4-6-15-16(10-13)25-12-24-15)19-11-14-5-7-17(26-14)27(22,23)20-8-2-1-3-9-20/h4-7,10H,1-3,8-9,11-12H2,(H,19,21)
InChIKeyCBCUSMZPEXURKM-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.58
Rot. Bonds5

About N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-1,3-benzodioxole-5-carboxamide

N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 17481811) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID17481811
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC NameN-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCCCC2)s1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N2O5S2/c21-18(13-4-6-15-16(10-13)25-12-24-15)19-11-14-5-7-17(26-14)27(22,23)20-8-2-1-3-9-20/h4-7,10H,1-3,8-9,11-12H2,(H,19,21)
InChIKeyCBCUSMZPEXURKM-UHFFFAOYSA-N
XLogP2.58
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide
CID 53112444
4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17436138
3-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 53112330
N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17440789
N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]furan-3-carboxamide
CID 17424428
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-cyanobenzamide
CID 53112426
N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]-4-(trifluoromethyl)benzamide
CID 26061202
3-methyl-4-nitro-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 41297055
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 2704676
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(4-methylphenyl)acetamide
CID 53112471
3,4-difluoro-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 41311320
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-bromobenzamide
CID 53112446

Frequently Asked Questions

What is the IUPAC name of N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 17481811) is N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-1,3-benzodioxole-5-carboxamide is O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)s1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is CBCUSMZPEXURKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c21-18(13-4-6-15-16(10-13)25-12-24-15)19-11-14-5-7-17(26-14)27(22,23)20-8-2-1-3-9-20/h4-7,10H,1-3,8-9,11-12H2,(H,19,21).
What are the key properties of N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-1,3-benzodioxole-5-carboxamide?
N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 17481811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).