ethyl (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoate

C19H31N3O6S — CID 59493498

IUPACethyl (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoate
SMILESCCOC(=O)[C@H](CCCCCCCCNC)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H31N3O6S/c1-3-28-19(23)16(12-8-6-4-5-7-11-15-20-2)21-29(26,27)18-14-10-9-13-17(18)22(24)25/h9-10,13-14,16,20-21H,3-8,11-12,15H2,1-2H3/t16-/m0/s1
InChIKeyBUBJJNMODWRBKK-INIZCTEOSA-N
MW429.54 g/mol
LogP2.75
Rot. Bonds15

About ethyl (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoate

ethyl (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoate (PubChem CID 59493498) has the molecular formula C19H31N3O6S and a molecular weight of 429.54 g/mol. Its IUPAC name is ethyl (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoate.

Molecular Properties

Compound Nameethyl (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoate
PubChem CID59493498
Molecular FormulaC19H31N3O6S
Molecular Weight429.54 g/mol
Exact Mass429.19
IUPAC Nameethyl (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoate
SMILESCCOC(=O)[C@H](CCCCCCCCNC)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H31N3O6S/c1-3-28-19(23)16(12-8-6-4-5-7-11-15-20-2)21-29(26,27)18-14-10-9-13-17(18)22(24)25/h9-10,13-14,16,20-21H,3-8,11-12,15H2,1-2H3/t16-/m0/s1
InChIKeyBUBJJNMODWRBKK-INIZCTEOSA-N
XLogP2.75
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoic acid
CID 67542806
ethyl (2S)-10-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate;ethyl (2S)-10-[methyl(sulfamoyl)amino]-2-[(2-nitrophenyl)sulfonylamino]decanoate
CID 160796690
2-nitro-N-octan-2-ylbenzenesulfonamide
CID 19684217
propan-2-yl (2S)-4-iodo-2-[(2-nitrophenyl)sulfonylamino]butanoate
CID 139801315
ethyl 2-(2-nitrophenyl)sulfonylpentanoate
CID 83037327
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-nitrophenyl)sulfonylamino]hexanoic acid
CID 86604341
[(4R)-5-hydroxy-4-[(2-nitrophenyl)sulfonylamino]pentyl] acetate
CID 102051131
2-amino-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]pentanamide
CID 119329237
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid
CID 141070873
(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid
CID 702569
ethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]hexanoate
CID 74224203
(2S)-2-[(2-nitrophenyl)sulfonylamino]butanedioic acid
CID 53474586

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoate?
The IUPAC name of ethyl (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoate (CID 59493498) is ethyl (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoate.
What is the SMILES notation for ethyl (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoate?
The canonical SMILES for ethyl (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoate is CCOC(=O)[C@H](CCCCCCCCNC)NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoate?
The InChIKey is BUBJJNMODWRBKK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H31N3O6S/c1-3-28-19(23)16(12-8-6-4-5-7-11-15-20-2)21-29(26,27)18-14-10-9-13-17(18)22(24)25/h9-10,13-14,16,20-21H,3-8,11-12,15H2,1-2H3/t16-/m0/s1.
What are the key properties of ethyl (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoate?
ethyl (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoate has a molecular weight of 429.54 g/mol, XLogP of 2.75, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoate is sourced from PubChem (CID 59493498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).