N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-3-carboxamide

C13H18N4O5S — CID 119755146

IUPACN-[2-[(3-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-3-carboxamide
SMILESO=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)C1CCNC1
InChIInChI=1S/C13H18N4O5S/c18-13(10-4-5-14-9-10)15-6-7-16-23(21,22)12-3-1-2-11(8-12)17(19)20/h1-3,8,10,14,16H,4-7,9H2,(H,15,18)
InChIKeyXXISGQDCSJSEHQ-UHFFFAOYSA-N
MW342.38 g/mol
LogP-0.40
Rot. Bonds7

About N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-3-carboxamide

N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-3-carboxamide (PubChem CID 119755146) has the molecular formula C13H18N4O5S and a molecular weight of 342.38 g/mol. Its IUPAC name is N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-3-carboxamide
PubChem CID119755146
Molecular FormulaC13H18N4O5S
Molecular Weight342.38 g/mol
Exact Mass342.10
IUPAC NameN-[2-[(3-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-3-carboxamide
SMILESO=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)C1CCNC1
InChIInChI=1S/C13H18N4O5S/c18-13(10-4-5-14-9-10)15-6-7-16-23(21,22)12-3-1-2-11(8-12)17(19)20/h1-3,8,10,14,16H,4-7,9H2,(H,15,18)
InChIKeyXXISGQDCSJSEHQ-UHFFFAOYSA-N
XLogP-0.40
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 5-0.40
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

N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-3-carboxamide
CID 119752401
4-hydroxy-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide
CID 119755120
N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-piperidin-3-ylbutanamide
CID 119755122
N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]piperidine-4-carboxamide
CID 119279132
N-[2-(4-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119745885
4-methylsulfonyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzamide
CID 55542230
N-[2-(2-nitroanilino)ethyl]pyrrolidine-3-carboxamide
CID 119692403
N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 63006821
N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 60593476
N-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119802906
N',2,2,3,3-pentamethyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]azetidine-1-carboximidamide
CID 109452697
3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694142

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-3-carboxamide (CID 119755146) is N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-3-carboxamide is O=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)C1CCNC1.
What is the InChIKey of N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is XXISGQDCSJSEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O5S/c18-13(10-4-5-14-9-10)15-6-7-16-23(21,22)12-3-1-2-11(8-12)17(19)20/h1-3,8,10,14,16H,4-7,9H2,(H,15,18).
What are the key properties of N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-3-carboxamide?
N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 342.38 g/mol, XLogP of -0.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 119755146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).