N-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]-2-methylpropane-2-sulfinamide

C16H30N2O7S — CID 132516912

IUPACN-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]-2-methylpropane-2-sulfinamide
SMILESCC1(C)O[C@H]([C@@H](C[N+](=O)[O-])NS(=O)C(C)(C)C)[C@@H]([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C16H30N2O7S/c1-14(2,3)26(21)17-10(8-18(19)20)12-13(25-16(6,7)24-12)11-9-22-15(4,5)23-11/h10-13,17H,8-9H2,1-7H3/t10-,11-,12-,13-,26?/m1/s1
InChIKeyPEQTYUJYRMCKDL-UVEKMANPSA-N
MW394.49 g/mol
LogP1.36
Rot. Bonds6

About N-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]-2-methylpropane-2-sulfinamide

N-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]-2-methylpropane-2-sulfinamide (PubChem CID 132516912) has the molecular formula C16H30N2O7S and a molecular weight of 394.49 g/mol. Its IUPAC name is N-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]-2-methylpropane-2-sulfinamide
PubChem CID132516912
Molecular FormulaC16H30N2O7S
Molecular Weight394.49 g/mol
Exact Mass394.18
IUPAC NameN-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]-2-methylpropane-2-sulfinamide
SMILESCC1(C)O[C@H]([C@@H](C[N+](=O)[O-])NS(=O)C(C)(C)C)[C@@H]([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C16H30N2O7S/c1-14(2,3)26(21)17-10(8-18(19)20)12-13(25-16(6,7)24-12)11-9-22-15(4,5)23-11/h10-13,17H,8-9H2,1-7H3/t10-,11-,12-,13-,26?/m1/s1
InChIKeyPEQTYUJYRMCKDL-UVEKMANPSA-N
XLogP1.36
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]-2-methylpropane-2-sulfinamide with MolForge

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Related Compounds

1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethanol
CID 73334090
sodium (4S)-4-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
CID 44511294
(2S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 132516469
methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
CID 11223436
(1R)-1-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 166449238
(1R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypent-4-en-2-one
CID 11044782
(R)-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridin-2-ylethyl]-2-methylpropane-2-sulfinamide
CID 142384395
(Z,1R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-en-1-ol
CID 11808745
[(2R)-2-[(4R,5S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate
CID 25140842
(1S,2S)-1-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol
CID 122217449
(4R,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[(2R)-3-methyloxiran-2-yl]-1,3-dioxolane
CID 102250343
methyl (2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-nitropropanoate
CID 102288291

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]-2-methylpropane-2-sulfinamide (CID 132516912) is N-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]-2-methylpropane-2-sulfinamide is CC1(C)O[C@H]([C@@H](C[N+](=O)[O-])NS(=O)C(C)(C)C)[C@@H]([C@H]2COC(C)(C)O2)O1.
What is the InChIKey of N-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is PEQTYUJYRMCKDL-UVEKMANPSA-N. The full InChI is InChI=1S/C16H30N2O7S/c1-14(2,3)26(21)17-10(8-18(19)20)12-13(25-16(6,7)24-12)11-9-22-15(4,5)23-11/h10-13,17H,8-9H2,1-7H3/t10-,11-,12-,13-,26?/m1/s1.
What are the key properties of N-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]-2-methylpropane-2-sulfinamide?
N-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 394.49 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 132516912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).