N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetamide

C15H15BrN2O5S2 — CID 3237737

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetamide
SMILESCN(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C15H15BrN2O5S2/c1-18(25(20,21)15-5-4-13(16)24-15)8-14(19)17-7-10-2-3-11-12(6-10)23-9-22-11/h2-6H,7-9H2,1H3,(H,17,19)
InChIKeyRRUMDWIWQIVAMV-UHFFFAOYSA-N
MW447.33 g/mol
LogP2.18
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetamide (PubChem CID 3237737) has the molecular formula C15H15BrN2O5S2 and a molecular weight of 447.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetamide
PubChem CID3237737
Molecular FormulaC15H15BrN2O5S2
Molecular Weight447.33 g/mol
Exact Mass445.96
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetamide
SMILESCN(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C15H15BrN2O5S2/c1-18(25(20,21)15-5-4-13(16)24-15)8-14(19)17-7-10-2-3-11-12(6-10)23-9-22-11/h2-6H,7-9H2,1H3,(H,17,19)
InChIKeyRRUMDWIWQIVAMV-UHFFFAOYSA-N
XLogP2.18
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-piperonyl-1-(2-thienylsulfonyl)isonipecotamide
CID 1190420
N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-bromothien-2-yl)sulfonyl]propanamide
CID 3238246
1-(1,3-Benzodioxol-5-ylmethyl)-4-[(5-bromothiophen-2-yl)sulfonyl]piperazine
CID 4991000
N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 5308455
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 2397966
N~2~-[(5-bromothien-2-yl)sulfonyl]-N~1~-(3-methoxybenzyl)glycinamide
CID 16002445
N-[(3-brosyloxazolidin-2-yl)methyl]-N''-piperonyl-oxamide
CID 18561362
N-[(3-Methoxyphenyl)methyl]-2-(N-methyl5-bromothiophene-2-sulfonamido)acetamide
CID 22430642
2-(5-Bromothiophene-2-sulfonamido)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 11957242
N-(1,3-benzodioxol-5-ylmethyl)-5-bromothiophene-2-carboxamide
CID 1245632
N~1~-(1,3-benzodioxol-5-ylmethyl)-N~2~-[(5-bromothien-2-yl)sulfonyl]glycinamide
CID 3239591
N~1~-(1,3-benzodioxol-5-ylmethyl)-N~2~-(thien-2-ylsulfonyl)valinamide
CID 5308112

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetamide (CID 3237737) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetamide is CN(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetamide?
The InChIKey is RRUMDWIWQIVAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O5S2/c1-18(25(20,21)15-5-4-13(16)24-15)8-14(19)17-7-10-2-3-11-12(6-10)23-9-22-11/h2-6H,7-9H2,1H3,(H,17,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetamide has a molecular weight of 447.33 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetamide is sourced from PubChem (CID 3237737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).