[(2S,3S)-3-[(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamic acid

C11H15N3O6S — CID 146597125

IUPAC[(2S,3S)-3-[(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)[C@H](C)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15N3O6S/c1-7(12-11(15)16)8(2)13-21(19,20)10-5-3-9(4-6-10)14(17)18/h3-8,12-13H,1-2H3,(H,15,16)/t7-,8-/m0/s1
InChIKeyLKIKQWSZTCMBOO-YUMQZZPRSA-N
MW317.32 g/mol
LogP0.92
Rot. Bonds6

About [(2S,3S)-3-[(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamic acid

[(2S,3S)-3-[(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamic acid (PubChem CID 146597125) has the molecular formula C11H15N3O6S and a molecular weight of 317.32 g/mol. Its IUPAC name is [(2S,3S)-3-[(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-3-[(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamic acid
PubChem CID146597125
Molecular FormulaC11H15N3O6S
Molecular Weight317.32 g/mol
Exact Mass317.07
IUPAC Name[(2S,3S)-3-[(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)[C@H](C)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15N3O6S/c1-7(12-11(15)16)8(2)13-21(19,20)10-5-3-9(4-6-10)14(17)18/h3-8,12-13H,1-2H3,(H,15,16)/t7-,8-/m0/s1
InChIKeyLKIKQWSZTCMBOO-YUMQZZPRSA-N
XLogP0.92
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide
CID 40648047
N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide
CID 40648034
3-[(4-nitrophenyl)sulfonylamino]butan-2-yl carbamate
CID 175152926
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497
N-(1-cyanoethyl)-4-nitrobenzenesulfonamide
CID 61122442
3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 43468059
(2S)-3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 61142393
(3S)-4,4-dimethyl-3-[(4-nitrophenyl)sulfonylamino]pentanoic acid
CID 101137956
4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 625966
3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
CID 16782521
N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 19680825
[(4-nitrophenyl)sulfonylamino]carbamic acid
CID 170161166

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamic acid?
The IUPAC name of [(2S,3S)-3-[(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamic acid (CID 146597125) is [(2S,3S)-3-[(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-3-[(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-3-[(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamic acid is C[C@H](NC(=O)O)[C@H](C)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S,3S)-3-[(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamic acid?
The InChIKey is LKIKQWSZTCMBOO-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H15N3O6S/c1-7(12-11(15)16)8(2)13-21(19,20)10-5-3-9(4-6-10)14(17)18/h3-8,12-13H,1-2H3,(H,15,16)/t7-,8-/m0/s1.
What are the key properties of [(2S,3S)-3-[(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamic acid?
[(2S,3S)-3-[(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamic acid has a molecular weight of 317.32 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamic acid is sourced from PubChem (CID 146597125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).