2-[cyclopropylmethyl-(4-nitrophenyl)sulfonylamino]acetic acid

C12H14N2O6S — CID 43656191

IUPAC2-[cyclopropylmethyl-(4-nitrophenyl)sulfonylamino]acetic acid
SMILESO=C(O)CN(CC1CC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O6S/c15-12(16)8-13(7-9-1-2-9)21(19,20)11-5-3-10(4-6-11)14(17)18/h3-6,9H,1-2,7-8H2,(H,15,16)
InChIKeyBZDYZRHSGRROJX-UHFFFAOYSA-N
MW314.32 g/mol
LogP1.08
Rot. Bonds7

About 2-[cyclopropylmethyl-(4-nitrophenyl)sulfonylamino]acetic acid

2-[cyclopropylmethyl-(4-nitrophenyl)sulfonylamino]acetic acid (PubChem CID 43656191) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-(4-nitrophenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-(4-nitrophenyl)sulfonylamino]acetic acid
PubChem CID43656191
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name2-[cyclopropylmethyl-(4-nitrophenyl)sulfonylamino]acetic acid
SMILESO=C(O)CN(CC1CC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O6S/c15-12(16)8-13(7-9-1-2-9)21(19,20)11-5-3-10(4-6-11)14(17)18/h3-6,9H,1-2,7-8H2,(H,15,16)
InChIKeyBZDYZRHSGRROJX-UHFFFAOYSA-N
XLogP1.08
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 51.08
H-Bond Donors ≤ 51
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

2-[(4-acetylphenyl)sulfonyl-(cyclopropylmethyl)amino]acetic acid
CID 43656183
3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid
CID 175653547
2-[cyclopropylmethyl-(4-propylphenyl)sulfonylamino]acetic acid
CID 43656275
2-[cyclopropylmethyl(2,3-dihydro-1H-inden-5-ylsulfonyl)amino]acetic acid
CID 43656196
4-[carboxymethyl-[(4-nitrophenyl)methyl]sulfamoyl]benzoic acid
CID 10715617
2-[2-methoxyethyl-[4-[1-(4-nitrophenyl)cyclobutyl]phenyl]sulfonylamino]acetic acid
CID 142642302
2-[benzylsulfonyl(cyclopropylmethyl)amino]acetic acid
CID 43656223
N-(2-aminoethyl)-N-[2-[2-aminoethyl-(4-nitrophenyl)sulfonylamino]ethyl]-4-nitrobenzenesulfonamide
CID 154451677
3-[[2-(4-methylphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]propanoic acid
CID 25102509
ethyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 175264245
2-[(2-chloro-3-pyridinyl)sulfonyl-(cyclopropylmethyl)amino]acetic acid
CID 43656189
2-(4-methoxy-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100525847

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-(4-nitrophenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-(4-nitrophenyl)sulfonylamino]acetic acid (CID 43656191) is 2-[cyclopropylmethyl-(4-nitrophenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-(4-nitrophenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-(4-nitrophenyl)sulfonylamino]acetic acid is O=C(O)CN(CC1CC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[cyclopropylmethyl-(4-nitrophenyl)sulfonylamino]acetic acid?
The InChIKey is BZDYZRHSGRROJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c15-12(16)8-13(7-9-1-2-9)21(19,20)11-5-3-10(4-6-11)14(17)18/h3-6,9H,1-2,7-8H2,(H,15,16).
What are the key properties of 2-[cyclopropylmethyl-(4-nitrophenyl)sulfonylamino]acetic acid?
2-[cyclopropylmethyl-(4-nitrophenyl)sulfonylamino]acetic acid has a molecular weight of 314.32 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-(4-nitrophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 43656191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).