methyl 3-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoate

C14H18N2O7S2 — CID 4816086

IUPACmethyl 3-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O7S2/c1-22-14(17)4-9-24-13-3-2-11(10-12(13)16(18)19)25(20,21)15-5-7-23-8-6-15/h2-3,10H,4-9H2,1H3
InChIKeyRWBKIDKORUMPQM-UHFFFAOYSA-N
MW390.44 g/mol
LogP1.27
Rot. Bonds7

About methyl 3-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoate

methyl 3-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoate (PubChem CID 4816086) has the molecular formula C14H18N2O7S2 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 3-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoate
PubChem CID4816086
Molecular FormulaC14H18N2O7S2
Molecular Weight390.44 g/mol
Exact Mass390.06
IUPAC Namemethyl 3-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O7S2/c1-22-14(17)4-9-24-13-3-2-11(10-12(13)16(18)19)25(20,21)15-5-7-23-8-6-15/h2-3,10H,4-9H2,1H3
InChIKeyRWBKIDKORUMPQM-UHFFFAOYSA-N
XLogP1.27
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid
CID 122059581
4-morpholin-4-ylsulfonyl-2-nitrophenolate
CID 7062823
4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine
CID 4811406
(2R)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329271
(2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329270
methyl 3-[(2R)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]sulfanylpropanoate
CID 8766278
4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]sulfonylmorpholine
CID 4814430
2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid
CID 16771112
4-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylmorpholine
CID 24653612
methyl 2-(4-morpholin-4-ylsulfonylphenyl)acetate
CID 559409
4-(3-chloro-4-nitrophenyl)sulfonylmorpholine
CID 2380547
2-nitro-4-(1,4-oxazepan-4-ylsulfonyl)aniline
CID 62967617

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoate?
The IUPAC name of methyl 3-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoate (CID 4816086) is methyl 3-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoate is COC(=O)CCSc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoate?
The InChIKey is RWBKIDKORUMPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O7S2/c1-22-14(17)4-9-24-13-3-2-11(10-12(13)16(18)19)25(20,21)15-5-7-23-8-6-15/h2-3,10H,4-9H2,1H3.
What are the key properties of methyl 3-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoate?
methyl 3-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoate has a molecular weight of 390.44 g/mol, XLogP of 1.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoate is sourced from PubChem (CID 4816086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).