[2-(furan-2-ylmethylamino)-2-oxoethyl] (2S)-4-methylsulfanyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate

C22H28N4O9S2 — CID 98418781

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] (2S)-4-methylsulfanyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate
SMILESCSCC[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(=O)NCc1ccco1
InChIInChI=1S/C22H28N4O9S2/c1-36-12-6-19(22(28)35-15-21(27)23-14-16-3-2-9-34-16)24-18-5-4-17(13-20(18)26(29)30)37(31,32)25-7-10-33-11-8-25/h2-5,9,13,19,24H,6-8,10-12,14-15H2,1H3,(H,23,27)/t19-/m0/s1
InChIKeyVCGLAKAENSUJHZ-IBGZPJMESA-N
MW556.62 g/mol
LogP1.60
Rot. Bonds13

About [2-(furan-2-ylmethylamino)-2-oxoethyl] (2S)-4-methylsulfanyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate

[2-(furan-2-ylmethylamino)-2-oxoethyl] (2S)-4-methylsulfanyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate (PubChem CID 98418781) has the molecular formula C22H28N4O9S2 and a molecular weight of 556.62 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] (2S)-4-methylsulfanyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] (2S)-4-methylsulfanyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate
PubChem CID98418781
Molecular FormulaC22H28N4O9S2
Molecular Weight556.62 g/mol
Exact Mass556.13
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] (2S)-4-methylsulfanyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate
SMILESCSCC[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(=O)NCc1ccco1
InChIInChI=1S/C22H28N4O9S2/c1-36-12-6-19(22(28)35-15-21(27)23-14-16-3-2-9-34-16)24-18-5-4-17(13-20(18)26(29)30)37(31,32)25-7-10-33-11-8-25/h2-5,9,13,19,24H,6-8,10-12,14-15H2,1H3,(H,23,27)/t19-/m0/s1
InChIKeyVCGLAKAENSUJHZ-IBGZPJMESA-N
XLogP1.60
TPSA170.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

(2S)-2-(furan-2-ylmethyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 31659185
N-[(2S)-4-(furan-2-yl)butan-2-yl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9340656
(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
[2-(dimethylamino)-2-oxoethyl] 3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoate
CID 4566238
1-(furan-2-yl)-N,N-dimethyl-N'-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
CID 4845767
2-chloro-N-(furan-2-ylmethyl)-5-morpholin-4-ylsulfonylbenzamide
CID 1107138
N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 2867352
[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 24981185
N-(furan-2-ylmethyl)-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2366701
methyl 3-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylpropanoate
CID 4816086
(2S)-3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid
CID 7062840

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] (2S)-4-methylsulfanyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] (2S)-4-methylsulfanyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate (CID 98418781) is [2-(furan-2-ylmethylamino)-2-oxoethyl] (2S)-4-methylsulfanyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] (2S)-4-methylsulfanyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] (2S)-4-methylsulfanyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate is CSCC[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(=O)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] (2S)-4-methylsulfanyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate?
The InChIKey is VCGLAKAENSUJHZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N4O9S2/c1-36-12-6-19(22(28)35-15-21(27)23-14-16-3-2-9-34-16)24-18-5-4-17(13-20(18)26(29)30)37(31,32)25-7-10-33-11-8-25/h2-5,9,13,19,24H,6-8,10-12,14-15H2,1H3,(H,23,27)/t19-/m0/s1.
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] (2S)-4-methylsulfanyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] (2S)-4-methylsulfanyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate has a molecular weight of 556.62 g/mol, XLogP of 1.60, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] (2S)-4-methylsulfanyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate is sourced from PubChem (CID 98418781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).