N'-methylsulfonyl-2-oxo-N,N-di(propan-2-yl)chromene-3-carboximidamide

C17H22N2O4S — CID 177464171

IUPACN'-methylsulfonyl-2-oxo-N,N-di(propan-2-yl)chromene-3-carboximidamide
SMILESCC(C)N(/C(=N/S(C)(=O)=O)c1cc2ccccc2oc1=O)C(C)C
InChIInChI=1S/C17H22N2O4S/c1-11(2)19(12(3)4)16(18-24(5,21)22)14-10-13-8-6-7-9-15(13)23-17(14)20/h6-12H,1-5H3/b18-16+
InChIKeyINUOGBDGJZOAMW-FBMGVBCBSA-N
MW350.44 g/mol
LogP2.62
Rot. Bonds4

About N'-methylsulfonyl-2-oxo-N,N-di(propan-2-yl)chromene-3-carboximidamide

N'-methylsulfonyl-2-oxo-N,N-di(propan-2-yl)chromene-3-carboximidamide (PubChem CID 177464171) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is N'-methylsulfonyl-2-oxo-N,N-di(propan-2-yl)chromene-3-carboximidamide.

Molecular Properties

Compound NameN'-methylsulfonyl-2-oxo-N,N-di(propan-2-yl)chromene-3-carboximidamide
PubChem CID177464171
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC NameN'-methylsulfonyl-2-oxo-N,N-di(propan-2-yl)chromene-3-carboximidamide
SMILESCC(C)N(/C(=N/S(C)(=O)=O)c1cc2ccccc2oc1=O)C(C)C
InChIInChI=1S/C17H22N2O4S/c1-11(2)19(12(3)4)16(18-24(5,21)22)14-10-13-8-6-7-9-15(13)23-17(14)20/h6-12H,1-5H3/b18-16+
InChIKeyINUOGBDGJZOAMW-FBMGVBCBSA-N
XLogP2.62
TPSA79.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-oxochromene-3-carboxylic acid
CID 161011590
N-(1-hydroxypropan-2-yl)-N-methyl-2-oxochromene-3-carboxamide
CID 109388309
3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one
CID 50741694
N-[1-(4-methylsulfonylphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 51247110
3-[N-[(2S)-1-aminopropan-2-yl]-C-methylcarbonimidoyl]chromen-2-one
CID 95242333
2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide
CID 724176
[(1R)-1-phenylethyl] 2-oxochromene-3-carboxylate
CID 894703
2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile
CID 4737661
N-(azetidin-3-yl)-N-methyl-2-oxochromene-3-carboxamide
CID 66185459
2-oxo-N-(2-propan-2-ylpyrazol-3-yl)chromene-3-carboxamide
CID 30183382
N-methyl-2-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]chromene-3-carboxamide
CID 9475464
N-(1-hydroxy-3-methylbutan-2-yl)-2-oxochromene-3-carboxamide
CID 79255030

Frequently Asked Questions

What is the IUPAC name of N'-methylsulfonyl-2-oxo-N,N-di(propan-2-yl)chromene-3-carboximidamide?
The IUPAC name of N'-methylsulfonyl-2-oxo-N,N-di(propan-2-yl)chromene-3-carboximidamide (CID 177464171) is N'-methylsulfonyl-2-oxo-N,N-di(propan-2-yl)chromene-3-carboximidamide.
What is the SMILES notation for N'-methylsulfonyl-2-oxo-N,N-di(propan-2-yl)chromene-3-carboximidamide?
The canonical SMILES for N'-methylsulfonyl-2-oxo-N,N-di(propan-2-yl)chromene-3-carboximidamide is CC(C)N(/C(=N/S(C)(=O)=O)c1cc2ccccc2oc1=O)C(C)C.
What is the InChIKey of N'-methylsulfonyl-2-oxo-N,N-di(propan-2-yl)chromene-3-carboximidamide?
The InChIKey is INUOGBDGJZOAMW-FBMGVBCBSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-11(2)19(12(3)4)16(18-24(5,21)22)14-10-13-8-6-7-9-15(13)23-17(14)20/h6-12H,1-5H3/b18-16+.
What are the key properties of N'-methylsulfonyl-2-oxo-N,N-di(propan-2-yl)chromene-3-carboximidamide?
N'-methylsulfonyl-2-oxo-N,N-di(propan-2-yl)chromene-3-carboximidamide has a molecular weight of 350.44 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methylsulfonyl-2-oxo-N,N-di(propan-2-yl)chromene-3-carboximidamide is sourced from PubChem (CID 177464171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).