N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-benzodioxole-5-carboxamide

C16H14N2O4S — CID 46636704

IUPACN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-benzodioxole-5-carboxamide
SMILESNC(=O)CSc1ccccc1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O4S/c17-15(19)8-23-14-4-2-1-3-11(14)18-16(20)10-5-6-12-13(7-10)22-9-21-12/h1-7H,8-9H2,(H2,17,19)(H,18,20)
InChIKeyHYCKNRGJQCVJFH-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.24
Rot. Bonds5

About N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-benzodioxole-5-carboxamide

N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46636704) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID46636704
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC NameN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-benzodioxole-5-carboxamide
SMILESNC(=O)CSc1ccccc1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O4S/c17-15(19)8-23-14-4-2-1-3-11(14)18-16(20)10-5-6-12-13(7-10)22-9-21-12/h1-7H,8-9H2,(H2,17,19)(H,18,20)
InChIKeyHYCKNRGJQCVJFH-UHFFFAOYSA-N
XLogP2.24
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3,4-difluorobenzamide
CID 78810118
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-bromobenzamide
CID 7670731
N-(2-propan-2-ylphenyl)-1,3-benzodioxole-5-carboxamide
CID 669575
N-[2-(1-chloroethyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 114304788
N-[2-(4-ethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 46534125
N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 46336504
2-[2-[(2-bromoacetyl)amino]phenyl]sulfanylacetamide
CID 63681205
N-(2-propoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 26897998
N-[2-(propylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 6457856
N-(5-carbamoyl-2-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 23992808
N-(2-oxo-1H-pyridin-3-yl)-1,3-benzodioxole-5-carboxamide
CID 110744331
N-[2-(cyclopropylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 26905962

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-benzodioxole-5-carboxamide (CID 46636704) is N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-benzodioxole-5-carboxamide is NC(=O)CSc1ccccc1NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is HYCKNRGJQCVJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c17-15(19)8-23-14-4-2-1-3-11(14)18-16(20)10-5-6-12-13(7-10)22-9-21-12/h1-7H,8-9H2,(H2,17,19)(H,18,20).
What are the key properties of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 330.37 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46636704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).