N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(ethylsulfonylamino)acetamide

C13H17ClN2O4S — CID 124588113

IUPACN-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(ethylsulfonylamino)acetamide
SMILESCCS(=O)(=O)NCC(=O)N[C@H]1CCOc2c(Cl)cccc21
InChIInChI=1S/C13H17ClN2O4S/c1-2-21(18,19)15-8-12(17)16-11-6-7-20-13-9(11)4-3-5-10(13)14/h3-5,11,15H,2,6-8H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyORWCUJMOHMYQQQ-NSHDSACASA-N
MW332.81 g/mol
LogP1.22
Rot. Bonds5

About N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(ethylsulfonylamino)acetamide

N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(ethylsulfonylamino)acetamide (PubChem CID 124588113) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(ethylsulfonylamino)acetamide.

Molecular Properties

Compound NameN-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(ethylsulfonylamino)acetamide
PubChem CID124588113
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC NameN-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(ethylsulfonylamino)acetamide
SMILESCCS(=O)(=O)NCC(=O)N[C@H]1CCOc2c(Cl)cccc21
InChIInChI=1S/C13H17ClN2O4S/c1-2-21(18,19)15-8-12(17)16-11-6-7-20-13-9(11)4-3-5-10(13)14/h3-5,11,15H,2,6-8H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyORWCUJMOHMYQQQ-NSHDSACASA-N
XLogP1.22
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(4-chlorophenyl)sulfonylacetamide
CID 60571835
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-(methylamino)propanamide
CID 119746250
2-amino-N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-methylpentanamide
CID 119746258
trans-(1R,2R)-2-[[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125119661
3-amino-N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-phenylpropanamide;hydrochloride
CID 119950489
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)piperidine-4-carboxamide
CID 119301911
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-2-hydroxybenzamide
CID 60572033
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-methylazetidine-3-carboxamide
CID 128874525
(3R)-N-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 94660912
4-acetamido-N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)benzamide
CID 60572091
(2S)-N-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(cyclopropylmethoxy)propanamide
CID 94809553
N-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-3-(1,5-dimethylpyrazol-4-yl)propanamide
CID 124613693

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(ethylsulfonylamino)acetamide?
The IUPAC name of N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(ethylsulfonylamino)acetamide (CID 124588113) is N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(ethylsulfonylamino)acetamide.
What is the SMILES notation for N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(ethylsulfonylamino)acetamide?
The canonical SMILES for N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(ethylsulfonylamino)acetamide is CCS(=O)(=O)NCC(=O)N[C@H]1CCOc2c(Cl)cccc21.
What is the InChIKey of N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(ethylsulfonylamino)acetamide?
The InChIKey is ORWCUJMOHMYQQQ-NSHDSACASA-N. The full InChI is InChI=1S/C13H17ClN2O4S/c1-2-21(18,19)15-8-12(17)16-11-6-7-20-13-9(11)4-3-5-10(13)14/h3-5,11,15H,2,6-8H2,1H3,(H,16,17)/t11-/m0/s1.
What are the key properties of N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(ethylsulfonylamino)acetamide?
N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(ethylsulfonylamino)acetamide has a molecular weight of 332.81 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(ethylsulfonylamino)acetamide is sourced from PubChem (CID 124588113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).