methyl (2S)-4-(4-chloro-3-nitrophenyl)sulfonylthiomorpholine-2-carboxylate

C12H13ClN2O6S2 — CID 8778004

IUPACmethyl (2S)-4-(4-chloro-3-nitrophenyl)sulfonylthiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CCS1
InChIInChI=1S/C12H13ClN2O6S2/c1-21-12(16)11-7-14(4-5-22-11)23(19,20)8-2-3-9(13)10(6-8)15(17)18/h2-3,6,11H,4-5,7H2,1H3/t11-/m0/s1
InChIKeyXIDLNNBJWUYIIJ-NSHDSACASA-N
MW380.83 g/mol
LogP1.53
Rot. Bonds4

About methyl (2S)-4-(4-chloro-3-nitrophenyl)sulfonylthiomorpholine-2-carboxylate

methyl (2S)-4-(4-chloro-3-nitrophenyl)sulfonylthiomorpholine-2-carboxylate (PubChem CID 8778004) has the molecular formula C12H13ClN2O6S2 and a molecular weight of 380.83 g/mol. Its IUPAC name is methyl (2S)-4-(4-chloro-3-nitrophenyl)sulfonylthiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-(4-chloro-3-nitrophenyl)sulfonylthiomorpholine-2-carboxylate
PubChem CID8778004
Molecular FormulaC12H13ClN2O6S2
Molecular Weight380.83 g/mol
Exact Mass379.99
IUPAC Namemethyl (2S)-4-(4-chloro-3-nitrophenyl)sulfonylthiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CCS1
InChIInChI=1S/C12H13ClN2O6S2/c1-21-12(16)11-7-14(4-5-22-11)23(19,20)8-2-3-9(13)10(6-8)15(17)18/h2-3,6,11H,4-5,7H2,1H3/t11-/m0/s1
InChIKeyXIDLNNBJWUYIIJ-NSHDSACASA-N
XLogP1.53
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 51.53
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114678258
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
CID 2842403
methyl (2S)-4-(2,5-dimethylphenyl)sulfonylthiomorpholine-2-carboxylate
CID 8778104
[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 62061632
1-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976043
5-(4-chloro-3-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210657
methyl 1-(3,4-dichlorophenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732213
1-(4-chloro-3-nitrophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
CID 9442223
(2R)-1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 10991265
1-(4-chloro-3-nitrophenyl)sulfonyl-N,N-bis[3-(dimethylamino)propyl]piperidine-3-carboxamide
CID 11432340
1-(4-chloro-3-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane;sulfamide
CID 161287993
(2S)-3-(benzenesulfonyl)-2-(4-chloro-3-nitrophenyl)-1,3-thiazolidine
CID 1118518

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(4-chloro-3-nitrophenyl)sulfonylthiomorpholine-2-carboxylate?
The IUPAC name of methyl (2S)-4-(4-chloro-3-nitrophenyl)sulfonylthiomorpholine-2-carboxylate (CID 8778004) is methyl (2S)-4-(4-chloro-3-nitrophenyl)sulfonylthiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-(4-chloro-3-nitrophenyl)sulfonylthiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-(4-chloro-3-nitrophenyl)sulfonylthiomorpholine-2-carboxylate is COC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CCS1.
What is the InChIKey of methyl (2S)-4-(4-chloro-3-nitrophenyl)sulfonylthiomorpholine-2-carboxylate?
The InChIKey is XIDLNNBJWUYIIJ-NSHDSACASA-N. The full InChI is InChI=1S/C12H13ClN2O6S2/c1-21-12(16)11-7-14(4-5-22-11)23(19,20)8-2-3-9(13)10(6-8)15(17)18/h2-3,6,11H,4-5,7H2,1H3/t11-/m0/s1.
What are the key properties of methyl (2S)-4-(4-chloro-3-nitrophenyl)sulfonylthiomorpholine-2-carboxylate?
methyl (2S)-4-(4-chloro-3-nitrophenyl)sulfonylthiomorpholine-2-carboxylate has a molecular weight of 380.83 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(4-chloro-3-nitrophenyl)sulfonylthiomorpholine-2-carboxylate is sourced from PubChem (CID 8778004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).