(2S)-2-(benzenesulfonyl)-2-[(1S)-2-nitro-1-phenylethyl]cyclobutan-1-one

C18H17NO5S — CID 132919048

IUPAC(2S)-2-(benzenesulfonyl)-2-[(1S)-2-nitro-1-phenylethyl]cyclobutan-1-one
SMILESO=C1CC[C@@]1([C@H](C[N+](=O)[O-])c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H17NO5S/c20-17-11-12-18(17,25(23,24)15-9-5-2-6-10-15)16(13-19(21)22)14-7-3-1-4-8-14/h1-10,16H,11-13H2/t16-,18+/m1/s1
InChIKeyKOLJEICJTGDFRH-AEFFLSMTSA-N
MW359.40 g/mol
LogP2.62
Rot. Bonds6

About (2S)-2-(benzenesulfonyl)-2-[(1S)-2-nitro-1-phenylethyl]cyclobutan-1-one

(2S)-2-(benzenesulfonyl)-2-[(1S)-2-nitro-1-phenylethyl]cyclobutan-1-one (PubChem CID 132919048) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonyl)-2-[(1S)-2-nitro-1-phenylethyl]cyclobutan-1-one.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonyl)-2-[(1S)-2-nitro-1-phenylethyl]cyclobutan-1-one
PubChem CID132919048
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name(2S)-2-(benzenesulfonyl)-2-[(1S)-2-nitro-1-phenylethyl]cyclobutan-1-one
SMILESO=C1CC[C@@]1([C@H](C[N+](=O)[O-])c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H17NO5S/c20-17-11-12-18(17,25(23,24)15-9-5-2-6-10-15)16(13-19(21)22)14-7-3-1-4-8-14/h1-10,16H,11-13H2/t16-,18+/m1/s1
InChIKeyKOLJEICJTGDFRH-AEFFLSMTSA-N
XLogP2.62
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-nitro-1-phenylethyl)benzene
CID 11521460
tert-butyl (1R)-1-[(1S)-2-nitro-1-phenylethyl]-2-oxocyclopentane-1-carboxylate
CID 11631354
2-[(1S)-2-nitro-1-phenylethyl]-2-phenylindene-1,3-dione
CID 7230046
4-methyl-2-(2-nitro-1-phenylethyl)-2-phenyl-1,3-oxazol-5-one
CID 74429195
tert-butyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate
CID 132966135
2-(4-methoxyphenyl)-2-(2-nitro-1-phenylethyl)indene-1,3-dione
CID 23931674
1-benzyl-4-(2-nitro-1-phenylethyl)piperidine-4-carboxylic acid
CID 21082578
methyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate
CID 132966127
[(1R)-1-chloro-2-nitroethyl]benzene
CID 164680326
1-methoxy-4-(2-nitro-1-phenylethyl)sulfonylbenzene
CID 15312289
[1-(benzenesulfonyl)cyclopentyl]sulfonylbenzene
CID 1380165
(5R)-5-[(1R)-2-nitro-1-phenylethyl]-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-one
CID 102084496

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonyl)-2-[(1S)-2-nitro-1-phenylethyl]cyclobutan-1-one?
The IUPAC name of (2S)-2-(benzenesulfonyl)-2-[(1S)-2-nitro-1-phenylethyl]cyclobutan-1-one (CID 132919048) is (2S)-2-(benzenesulfonyl)-2-[(1S)-2-nitro-1-phenylethyl]cyclobutan-1-one.
What is the SMILES notation for (2S)-2-(benzenesulfonyl)-2-[(1S)-2-nitro-1-phenylethyl]cyclobutan-1-one?
The canonical SMILES for (2S)-2-(benzenesulfonyl)-2-[(1S)-2-nitro-1-phenylethyl]cyclobutan-1-one is O=C1CC[C@@]1([C@H](C[N+](=O)[O-])c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-(benzenesulfonyl)-2-[(1S)-2-nitro-1-phenylethyl]cyclobutan-1-one?
The InChIKey is KOLJEICJTGDFRH-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H17NO5S/c20-17-11-12-18(17,25(23,24)15-9-5-2-6-10-15)16(13-19(21)22)14-7-3-1-4-8-14/h1-10,16H,11-13H2/t16-,18+/m1/s1.
What are the key properties of (2S)-2-(benzenesulfonyl)-2-[(1S)-2-nitro-1-phenylethyl]cyclobutan-1-one?
(2S)-2-(benzenesulfonyl)-2-[(1S)-2-nitro-1-phenylethyl]cyclobutan-1-one has a molecular weight of 359.40 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonyl)-2-[(1S)-2-nitro-1-phenylethyl]cyclobutan-1-one is sourced from PubChem (CID 132919048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).