N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-bromothiophen-2-yl)sulfonylamino]propanamide

C15H15BrN2O5S2 — CID 4639059

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[(5-bromothiophen-2-yl)sulfonylamino]propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Br)s1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H15BrN2O5S2/c16-13-3-4-15(24-13)25(20,21)18-6-5-14(19)17-8-10-1-2-11-12(7-10)23-9-22-11/h1-4,7,18H,5-6,8-9H2,(H,17,19)
InChIKeyQUIONQXXPSSDAT-UHFFFAOYSA-N
MW447.33 g/mol
LogP2.22
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-bromothiophen-2-yl)sulfonylamino]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-bromothiophen-2-yl)sulfonylamino]propanamide (PubChem CID 4639059) has the molecular formula C15H15BrN2O5S2 and a molecular weight of 447.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-bromothiophen-2-yl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(5-bromothiophen-2-yl)sulfonylamino]propanamide
PubChem CID4639059
Molecular FormulaC15H15BrN2O5S2
Molecular Weight447.33 g/mol
Exact Mass445.96
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(5-bromothiophen-2-yl)sulfonylamino]propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Br)s1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H15BrN2O5S2/c16-13-3-4-15(24-13)25(20,21)18-6-5-14(19)17-8-10-1-2-11-12(7-10)23-9-22-11/h1-4,7,18H,5-6,8-9H2,(H,17,19)
InChIKeyQUIONQXXPSSDAT-UHFFFAOYSA-N
XLogP2.22
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-bromothiophen-2-yl)sulfonylamino]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-bromothiophen-2-yl)sulfonylamino]propanamide (CID 4639059) is N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-bromothiophen-2-yl)sulfonylamino]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-bromothiophen-2-yl)sulfonylamino]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-bromothiophen-2-yl)sulfonylamino]propanamide is O=C(CCNS(=O)(=O)c1ccc(Br)s1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-bromothiophen-2-yl)sulfonylamino]propanamide?
The InChIKey is QUIONQXXPSSDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O5S2/c16-13-3-4-15(24-13)25(20,21)18-6-5-14(19)17-8-10-1-2-11-12(7-10)23-9-22-11/h1-4,7,18H,5-6,8-9H2,(H,17,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-bromothiophen-2-yl)sulfonylamino]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-bromothiophen-2-yl)sulfonylamino]propanamide has a molecular weight of 447.33 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-bromothiophen-2-yl)sulfonylamino]propanamide is sourced from PubChem (CID 4639059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).