(S)-N-[(1R)-1-(2,3-dimethyl-5-nitrophenyl)ethyl]-2-methylpropane-2-sulfinamide

C14H22N2O3S — CID 160584116

IUPAC(S)-N-[(1R)-1-(2,3-dimethyl-5-nitrophenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCc1cc([N+](=O)[O-])cc([C@@H](C)N[S@@](=O)C(C)(C)C)c1C
InChIInChI=1S/C14H22N2O3S/c1-9-7-12(16(17)18)8-13(10(9)2)11(3)15-20(19)14(4,5)6/h7-8,11,15H,1-6H3/t11-,20+/m1/s1
InChIKeyRCDWWMVRBGJFRA-GIPWTMENSA-N
MW298.41 g/mol
LogP3.32
Rot. Bonds4

About (S)-N-[(1R)-1-(2,3-dimethyl-5-nitrophenyl)ethyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1R)-1-(2,3-dimethyl-5-nitrophenyl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 160584116) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is (S)-N-[(1R)-1-(2,3-dimethyl-5-nitrophenyl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1R)-1-(2,3-dimethyl-5-nitrophenyl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID160584116
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name(S)-N-[(1R)-1-(2,3-dimethyl-5-nitrophenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCc1cc([N+](=O)[O-])cc([C@@H](C)N[S@@](=O)C(C)(C)C)c1C
InChIInChI=1S/C14H22N2O3S/c1-9-7-12(16(17)18)8-13(10(9)2)11(3)15-20(19)14(4,5)6/h7-8,11,15H,1-6H3/t11-,20+/m1/s1
InChIKeyRCDWWMVRBGJFRA-GIPWTMENSA-N
XLogP3.32
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.32
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

2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide
CID 170993675
N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 17410019
N-[(1S)-1-(2,5-difluoro-4-propan-2-ylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 130273068
(R)-N-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 162452443
(S)-N-[(1R)-1-(5-bromo-4-methyl-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
CID 125498989
1,3-dimethyl-5-nitro-2-propan-2-ylbenzene
CID 58451641
1-(2,3-dimethyl-5-nitrophenyl)-2-(2-methylphenyl)ethanamine
CID 43825094
N,2,3-trimethyl-5-nitrobenzenesulfonamide
CID 26527022
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 138690058
(R)-N-[(1S)-1-(4-bromo-2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 90347558
(R)-2-methyl-N-[1-(3-methylphenyl)ethyl]propane-2-sulfinamide
CID 140937180
(1R)-1-(2-fluoro-3-methyl-5-nitrophenyl)ethanamine
CID 159158940

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1R)-1-(2,3-dimethyl-5-nitrophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1R)-1-(2,3-dimethyl-5-nitrophenyl)ethyl]-2-methylpropane-2-sulfinamide (CID 160584116) is (S)-N-[(1R)-1-(2,3-dimethyl-5-nitrophenyl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1R)-1-(2,3-dimethyl-5-nitrophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1R)-1-(2,3-dimethyl-5-nitrophenyl)ethyl]-2-methylpropane-2-sulfinamide is Cc1cc([N+](=O)[O-])cc([C@@H](C)N[S@@](=O)C(C)(C)C)c1C.
What is the InChIKey of (S)-N-[(1R)-1-(2,3-dimethyl-5-nitrophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is RCDWWMVRBGJFRA-GIPWTMENSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-9-7-12(16(17)18)8-13(10(9)2)11(3)15-20(19)14(4,5)6/h7-8,11,15H,1-6H3/t11-,20+/m1/s1.
What are the key properties of (S)-N-[(1R)-1-(2,3-dimethyl-5-nitrophenyl)ethyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1R)-1-(2,3-dimethyl-5-nitrophenyl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 298.41 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1R)-1-(2,3-dimethyl-5-nitrophenyl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 160584116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).