tert-butyl (3S)-3-[3-chloro-4-(methylamino)anilino]-4-[(2-nitrophenyl)sulfonylamino]butanoate

C21H27ClN4O6S — CID 143629398

IUPACtert-butyl (3S)-3-[3-chloro-4-(methylamino)anilino]-4-[(2-nitrophenyl)sulfonylamino]butanoate
SMILESCNc1ccc(N[C@H](CNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C21H27ClN4O6S/c1-21(2,3)32-20(27)12-15(25-14-9-10-17(23-4)16(22)11-14)13-24-33(30,31)19-8-6-5-7-18(19)26(28)29/h5-11,15,23-25H,12-13H2,1-4H3/t15-/m0/s1
InChIKeyFAFZNENKZBIEAF-HNNXBMFYSA-N
MW498.99 g/mol
LogP3.78
Rot. Bonds10

About tert-butyl (3S)-3-[3-chloro-4-(methylamino)anilino]-4-[(2-nitrophenyl)sulfonylamino]butanoate

tert-butyl (3S)-3-[3-chloro-4-(methylamino)anilino]-4-[(2-nitrophenyl)sulfonylamino]butanoate (PubChem CID 143629398) has the molecular formula C21H27ClN4O6S and a molecular weight of 498.99 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-chloro-4-(methylamino)anilino]-4-[(2-nitrophenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[3-chloro-4-(methylamino)anilino]-4-[(2-nitrophenyl)sulfonylamino]butanoate
PubChem CID143629398
Molecular FormulaC21H27ClN4O6S
Molecular Weight498.99 g/mol
Exact Mass498.13
IUPAC Nametert-butyl (3S)-3-[3-chloro-4-(methylamino)anilino]-4-[(2-nitrophenyl)sulfonylamino]butanoate
SMILESCNc1ccc(N[C@H](CNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C21H27ClN4O6S/c1-21(2,3)32-20(27)12-15(25-14-9-10-17(23-4)16(22)11-14)13-24-33(30,31)19-8-6-5-7-18(19)26(28)29/h5-11,15,23-25H,12-13H2,1-4H3/t15-/m0/s1
InChIKeyFAFZNENKZBIEAF-HNNXBMFYSA-N
XLogP3.78
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 53.78
H-Bond Donors ≤ 53
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

2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
CID 3749746
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid
CID 141070873
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]acetate
CID 11091954
2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834025
tert-butyl 3-(4-amino-3-chloroanilino)-4-(pentan-3-ylamino)butanoate
CID 77442200
N-(4-chlorophenyl)-2-[(2-nitrophenyl)sulfonylamino]acetamide
CID 127031219
N-(4-bromo-3-chlorophenyl)-2-nitrobenzenesulfonamide
CID 4876033
N-(4-chloro-3-hydroxyphenyl)-2-nitrobenzenesulfonamide
CID 64787891
tert-butyl 2-chloro-4-(2-nitroanilino)benzoate
CID 144826964
[(2R)-4-hydroxy-1-[(2-nitrophenyl)sulfonylamino]butan-2-yl] acetate
CID 102137514
tert-butyl N-[7-[2-[(2-nitrophenyl)sulfonylamino]ethylamino]heptyl]carbamate
CID 11282551
N-[2-methoxy-2-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 90598879

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-chloro-4-(methylamino)anilino]-4-[(2-nitrophenyl)sulfonylamino]butanoate?
The IUPAC name of tert-butyl (3S)-3-[3-chloro-4-(methylamino)anilino]-4-[(2-nitrophenyl)sulfonylamino]butanoate (CID 143629398) is tert-butyl (3S)-3-[3-chloro-4-(methylamino)anilino]-4-[(2-nitrophenyl)sulfonylamino]butanoate.
What is the SMILES notation for tert-butyl (3S)-3-[3-chloro-4-(methylamino)anilino]-4-[(2-nitrophenyl)sulfonylamino]butanoate?
The canonical SMILES for tert-butyl (3S)-3-[3-chloro-4-(methylamino)anilino]-4-[(2-nitrophenyl)sulfonylamino]butanoate is CNc1ccc(N[C@H](CNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC(=O)OC(C)(C)C)cc1Cl.
What is the InChIKey of tert-butyl (3S)-3-[3-chloro-4-(methylamino)anilino]-4-[(2-nitrophenyl)sulfonylamino]butanoate?
The InChIKey is FAFZNENKZBIEAF-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27ClN4O6S/c1-21(2,3)32-20(27)12-15(25-14-9-10-17(23-4)16(22)11-14)13-24-33(30,31)19-8-6-5-7-18(19)26(28)29/h5-11,15,23-25H,12-13H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[3-chloro-4-(methylamino)anilino]-4-[(2-nitrophenyl)sulfonylamino]butanoate?
tert-butyl (3S)-3-[3-chloro-4-(methylamino)anilino]-4-[(2-nitrophenyl)sulfonylamino]butanoate has a molecular weight of 498.99 g/mol, XLogP of 3.78, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[3-chloro-4-(methylamino)anilino]-4-[(2-nitrophenyl)sulfonylamino]butanoate is sourced from PubChem (CID 143629398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).