(2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoic acid

C17H27N3O6S — CID 67542806

IUPAC(2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoic acid
SMILESCNCCCCCCCC[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C17H27N3O6S/c1-18-13-9-5-3-2-4-6-10-14(17(21)22)19-27(25,26)16-12-8-7-11-15(16)20(23)24/h7-8,11-12,14,18-19H,2-6,9-10,13H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyLJYCFBIFOPLWME-AWEZNQCLSA-N
MW401.49 g/mol
LogP2.28
Rot. Bonds14

About (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoic acid

(2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoic acid (PubChem CID 67542806) has the molecular formula C17H27N3O6S and a molecular weight of 401.49 g/mol. Its IUPAC name is (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoic acid.

Molecular Properties

Compound Name(2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoic acid
PubChem CID67542806
Molecular FormulaC17H27N3O6S
Molecular Weight401.49 g/mol
Exact Mass401.16
IUPAC Name(2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoic acid
SMILESCNCCCCCCCC[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C17H27N3O6S/c1-18-13-9-5-3-2-4-6-10-14(17(21)22)19-27(25,26)16-12-8-7-11-15(16)20(23)24/h7-8,11-12,14,18-19H,2-6,9-10,13H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyLJYCFBIFOPLWME-AWEZNQCLSA-N
XLogP2.28
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

ethyl (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoate
CID 59493498
(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid
CID 702569
(2S)-2-[(2-nitrophenyl)sulfonylamino]butanedioic acid
CID 53474586
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-nitrophenyl)sulfonylamino]hexanoic acid
CID 86604341
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
2-nitro-N-octan-2-ylbenzenesulfonamide
CID 19684217
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid
CID 141070873
N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 3322272
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-(1-chloropropan-2-yl)-2-nitrobenzenesulfonamide
CID 106442047

Frequently Asked Questions

What is the IUPAC name of (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoic acid?
The IUPAC name of (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoic acid (CID 67542806) is (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoic acid.
What is the SMILES notation for (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoic acid?
The canonical SMILES for (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoic acid is CNCCCCCCCC[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoic acid?
The InChIKey is LJYCFBIFOPLWME-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27N3O6S/c1-18-13-9-5-3-2-4-6-10-14(17(21)22)19-27(25,26)16-12-8-7-11-15(16)20(23)24/h7-8,11-12,14,18-19H,2-6,9-10,13H2,1H3,(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoic acid?
(2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoic acid has a molecular weight of 401.49 g/mol, XLogP of 2.28, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoic acid is sourced from PubChem (CID 67542806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).