(R)-N-(4,4-dimethyl-7-nitro-3H-naphthalen-1-yl)-2-methylpropane-2-sulfinamide

C16H22N2O3S — CID 123637340

IUPAC(R)-N-(4,4-dimethyl-7-nitro-3H-naphthalen-1-yl)-2-methylpropane-2-sulfinamide
SMILESCC1(C)CC=C(N[S@](=O)C(C)(C)C)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H22N2O3S/c1-15(2,3)22(21)17-14-8-9-16(4,5)13-7-6-11(18(19)20)10-12(13)14/h6-8,10,17H,9H2,1-5H3/t22-/m1/s1
InChIKeyHNPAQRNABFWXDI-JOCHJYFZSA-N
MW322.43 g/mol
LogP3.67
Rot. Bonds3

About (R)-N-(4,4-dimethyl-7-nitro-3H-naphthalen-1-yl)-2-methylpropane-2-sulfinamide

(R)-N-(4,4-dimethyl-7-nitro-3H-naphthalen-1-yl)-2-methylpropane-2-sulfinamide (PubChem CID 123637340) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is (R)-N-(4,4-dimethyl-7-nitro-3H-naphthalen-1-yl)-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-(4,4-dimethyl-7-nitro-3H-naphthalen-1-yl)-2-methylpropane-2-sulfinamide
PubChem CID123637340
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name(R)-N-(4,4-dimethyl-7-nitro-3H-naphthalen-1-yl)-2-methylpropane-2-sulfinamide
SMILESCC1(C)CC=C(N[S@](=O)C(C)(C)C)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H22N2O3S/c1-15(2,3)22(21)17-14-8-9-16(4,5)13-7-6-11(18(19)20)10-12(13)14/h6-8,10,17H,9H2,1-5H3/t22-/m1/s1
InChIKeyHNPAQRNABFWXDI-JOCHJYFZSA-N
XLogP3.67
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,1-dimethyl-6-nitro-4-phenyl-2H-naphthalene
CID 19034467
(2E)-2-(3,3-dimethyl-6-nitro-2H-inden-1-ylidene)acetonitrile
CID 25208578
2,3,3-trimethyl-6-nitroisoindol-1-one
CID 58289918
(R)-2-methyl-N-(7-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)propane-2-sulfinamide
CID 71078806
ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
8b-methyl-6-nitro-1,2,3,3a-tetrahydrocyclopenta[a]inden-4-one
CID 57245606
ethyl 2-[(1R)-1-(tert-butylsulfinylamino)-6-nitro-2,3-dihydroinden-1-yl]-2,2-difluoroacetate
CID 71059332
(NE)-N-(2,2-dimethyl-6-nitro-3H-inden-1-ylidene)hydroxylamine
CID 142095043
4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene
CID 13463290
tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate
CID 50999112
3-(2-methyl-5-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 55096432
3,3-dimethyl-6-nitro-1,2-dihydroinden-1-amine
CID 19365901

Frequently Asked Questions

What is the IUPAC name of (R)-N-(4,4-dimethyl-7-nitro-3H-naphthalen-1-yl)-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-(4,4-dimethyl-7-nitro-3H-naphthalen-1-yl)-2-methylpropane-2-sulfinamide (CID 123637340) is (R)-N-(4,4-dimethyl-7-nitro-3H-naphthalen-1-yl)-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-(4,4-dimethyl-7-nitro-3H-naphthalen-1-yl)-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-(4,4-dimethyl-7-nitro-3H-naphthalen-1-yl)-2-methylpropane-2-sulfinamide is CC1(C)CC=C(N[S@](=O)C(C)(C)C)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of (R)-N-(4,4-dimethyl-7-nitro-3H-naphthalen-1-yl)-2-methylpropane-2-sulfinamide?
The InChIKey is HNPAQRNABFWXDI-JOCHJYFZSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-15(2,3)22(21)17-14-8-9-16(4,5)13-7-6-11(18(19)20)10-12(13)14/h6-8,10,17H,9H2,1-5H3/t22-/m1/s1.
What are the key properties of (R)-N-(4,4-dimethyl-7-nitro-3H-naphthalen-1-yl)-2-methylpropane-2-sulfinamide?
(R)-N-(4,4-dimethyl-7-nitro-3H-naphthalen-1-yl)-2-methylpropane-2-sulfinamide has a molecular weight of 322.43 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-(4,4-dimethyl-7-nitro-3H-naphthalen-1-yl)-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 123637340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).