3-[(4-nitrophenyl)sulfonylamino]butan-2-yl carbamate

C11H15N3O6S — CID 175152926

IUPAC3-[(4-nitrophenyl)sulfonylamino]butan-2-yl carbamate
SMILESCC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(C)OC(N)=O
InChIInChI=1S/C11H15N3O6S/c1-7(8(2)20-11(12)15)13-21(18,19)10-5-3-9(4-6-10)14(16)17/h3-8,13H,1-2H3,(H2,12,15)
InChIKeyZLYUGKPSTIMOQI-UHFFFAOYSA-N
MW317.32 g/mol
LogP0.75
Rot. Bonds6

About 3-[(4-nitrophenyl)sulfonylamino]butan-2-yl carbamate

3-[(4-nitrophenyl)sulfonylamino]butan-2-yl carbamate (PubChem CID 175152926) has the molecular formula C11H15N3O6S and a molecular weight of 317.32 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)sulfonylamino]butan-2-yl carbamate.

Molecular Properties

Compound Name3-[(4-nitrophenyl)sulfonylamino]butan-2-yl carbamate
PubChem CID175152926
Molecular FormulaC11H15N3O6S
Molecular Weight317.32 g/mol
Exact Mass317.07
IUPAC Name3-[(4-nitrophenyl)sulfonylamino]butan-2-yl carbamate
SMILESCC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(C)OC(N)=O
InChIInChI=1S/C11H15N3O6S/c1-7(8(2)20-11(12)15)13-21(18,19)10-5-3-9(4-6-10)14(16)17/h3-8,13H,1-2H3,(H2,12,15)
InChIKeyZLYUGKPSTIMOQI-UHFFFAOYSA-N
XLogP0.75
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,3S)-3-[(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamic acid
CID 146597125
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
propan-2-yl (2R)-4-bromo-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139765023
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
propan-2-yl (2S)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801361
N-(1-cyanoethyl)-4-nitrobenzenesulfonamide
CID 61122442
tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate
CID 10970738
N-methoxy-4-nitrobenzenesulfonamide
CID 56777248
3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 43468059

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)sulfonylamino]butan-2-yl carbamate?
The IUPAC name of 3-[(4-nitrophenyl)sulfonylamino]butan-2-yl carbamate (CID 175152926) is 3-[(4-nitrophenyl)sulfonylamino]butan-2-yl carbamate.
What is the SMILES notation for 3-[(4-nitrophenyl)sulfonylamino]butan-2-yl carbamate?
The canonical SMILES for 3-[(4-nitrophenyl)sulfonylamino]butan-2-yl carbamate is CC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(C)OC(N)=O.
What is the InChIKey of 3-[(4-nitrophenyl)sulfonylamino]butan-2-yl carbamate?
The InChIKey is ZLYUGKPSTIMOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O6S/c1-7(8(2)20-11(12)15)13-21(18,19)10-5-3-9(4-6-10)14(16)17/h3-8,13H,1-2H3,(H2,12,15).
What are the key properties of 3-[(4-nitrophenyl)sulfonylamino]butan-2-yl carbamate?
3-[(4-nitrophenyl)sulfonylamino]butan-2-yl carbamate has a molecular weight of 317.32 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)sulfonylamino]butan-2-yl carbamate is sourced from PubChem (CID 175152926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).