(2R)-N-benzyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxamide

C16H15N3O5S — CID 102025765

IUPAC(2R)-N-benzyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15N3O5S/c20-16(17-10-12-4-2-1-3-5-12)15-11-18(15)25(23,24)14-8-6-13(7-9-14)19(21)22/h1-9,15H,10-11H2,(H,17,20)/t15-,18?/m1/s1
InChIKeyZXLYEPTXDYADID-NNJIEVJOSA-N
MW361.38 g/mol
LogP1.28
Rot. Bonds6

About (2R)-N-benzyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxamide

(2R)-N-benzyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxamide (PubChem CID 102025765) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is (2R)-N-benzyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-benzyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxamide
PubChem CID102025765
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Name(2R)-N-benzyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15N3O5S/c20-16(17-10-12-4-2-1-3-5-12)15-11-18(15)25(23,24)14-8-6-13(7-9-14)19(21)22/h1-9,15H,10-11H2,(H,17,20)/t15-,18?/m1/s1
InChIKeyZXLYEPTXDYADID-NNJIEVJOSA-N
XLogP1.28
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.28
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(4-nitrophenyl)sulfonyl-N-[(2-prop-2-enylphenyl)methyl]aziridine-2-carboxamide
CID 102025768
1-(benzenesulfonyl)-N-benzylpiperidine-2-carboxamide
CID 4320284
N-benzyl-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide
CID 1246654
N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carbothioamide
CID 46227655
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856
1-(benzenesulfonyl)-N-benzyl-4-(2,2-diphenylacetyl)piperazine-2-carboxamide
CID 68884920
(3R)-N-benzyl-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056074
(2S)-N-benzyl-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxamide
CID 101173679
N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 26653391
N-[(4-nitrophenyl)methyl]cyclopropanecarboxamide
CID 61062523
1-(4-nitrophenyl)sulfonyl-N-propylpiperidine-2-carboxamide
CID 42949047
(2S)-N-benzyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7421735

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxamide?
The IUPAC name of (2R)-N-benzyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxamide (CID 102025765) is (2R)-N-benzyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxamide.
What is the SMILES notation for (2R)-N-benzyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxamide?
The canonical SMILES for (2R)-N-benzyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxamide is O=C(NCc1ccccc1)[C@H]1CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-N-benzyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxamide?
The InChIKey is ZXLYEPTXDYADID-NNJIEVJOSA-N. The full InChI is InChI=1S/C16H15N3O5S/c20-16(17-10-12-4-2-1-3-5-12)15-11-18(15)25(23,24)14-8-6-13(7-9-14)19(21)22/h1-9,15H,10-11H2,(H,17,20)/t15-,18?/m1/s1.
What are the key properties of (2R)-N-benzyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxamide?
(2R)-N-benzyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxamide has a molecular weight of 361.38 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxamide is sourced from PubChem (CID 102025765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).