2-(2-amino-2-oxoethyl)-1-chloro-4-(sulfinoamino)benzene

C8H9ClN2O3S — CID 56974975

IUPAC2-(2-amino-2-oxoethyl)-1-chloro-4-(sulfinoamino)benzene
SMILESNC(=O)Cc1cc(NS(=O)O)ccc1Cl
InChIInChI=1S/C8H9ClN2O3S/c9-7-2-1-6(11-15(13)14)3-5(7)4-8(10)12/h1-3,11H,4H2,(H2,10,12)(H,13,14)
InChIKeyNCFYKRJQTHHAML-UHFFFAOYSA-N
MW248.69 g/mol
LogP0.92
Rot. Bonds4

About 2-(2-amino-2-oxoethyl)-1-chloro-4-(sulfinoamino)benzene

2-(2-amino-2-oxoethyl)-1-chloro-4-(sulfinoamino)benzene (PubChem CID 56974975) has the molecular formula C8H9ClN2O3S and a molecular weight of 248.69 g/mol. Its IUPAC name is 2-(2-amino-2-oxoethyl)-1-chloro-4-(sulfinoamino)benzene.

Molecular Properties

Compound Name2-(2-amino-2-oxoethyl)-1-chloro-4-(sulfinoamino)benzene
PubChem CID56974975
Molecular FormulaC8H9ClN2O3S
Molecular Weight248.69 g/mol
Exact Mass248.00
IUPAC Name2-(2-amino-2-oxoethyl)-1-chloro-4-(sulfinoamino)benzene
SMILESNC(=O)Cc1cc(NS(=O)O)ccc1Cl
InChIInChI=1S/C8H9ClN2O3S/c9-7-2-1-6(11-15(13)14)3-5(7)4-8(10)12/h1-3,11H,4H2,(H2,10,12)(H,13,14)
InChIKeyNCFYKRJQTHHAML-UHFFFAOYSA-N
XLogP0.92
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-1-methyl-4-(sulfinoamino)benzene
CID 156579229
2-carbamoyl-1-hydrazinyl-4-(sulfinoamino)benzene
CID 57075836
2-[4-[(2,5-dichlorophenyl)methylamino]phenyl]acetamide
CID 103844946
N'-(4-chloro-3-fluorophenyl)oxamide
CID 70886699
2-[5-chloro-2-(chloromethyl)phenyl]acetamide
CID 90923910
1-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119790098
4-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]butanamide;hydrochloride
CID 119327327
2-[4-[[2-(2-chlorophenyl)acetyl]amino]phenyl]acetamide
CID 39280584
7-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]heptanamide
CID 119790101
N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-3-phenylprop-2-ynamide
CID 122144789
2-[2-[(2-chlorophenyl)methylamino]phenyl]acetamide
CID 43738427
[3-(2-amino-2-oxoethyl)phenyl]methanesulfinic acid
CID 174767314

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-oxoethyl)-1-chloro-4-(sulfinoamino)benzene?
The IUPAC name of 2-(2-amino-2-oxoethyl)-1-chloro-4-(sulfinoamino)benzene (CID 56974975) is 2-(2-amino-2-oxoethyl)-1-chloro-4-(sulfinoamino)benzene.
What is the SMILES notation for 2-(2-amino-2-oxoethyl)-1-chloro-4-(sulfinoamino)benzene?
The canonical SMILES for 2-(2-amino-2-oxoethyl)-1-chloro-4-(sulfinoamino)benzene is NC(=O)Cc1cc(NS(=O)O)ccc1Cl.
What is the InChIKey of 2-(2-amino-2-oxoethyl)-1-chloro-4-(sulfinoamino)benzene?
The InChIKey is NCFYKRJQTHHAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O3S/c9-7-2-1-6(11-15(13)14)3-5(7)4-8(10)12/h1-3,11H,4H2,(H2,10,12)(H,13,14).
What are the key properties of 2-(2-amino-2-oxoethyl)-1-chloro-4-(sulfinoamino)benzene?
2-(2-amino-2-oxoethyl)-1-chloro-4-(sulfinoamino)benzene has a molecular weight of 248.69 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-oxoethyl)-1-chloro-4-(sulfinoamino)benzene is sourced from PubChem (CID 56974975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).