(2R)-1-(4-nitrophenyl)sulfonyl-N-[(2-prop-2-enylphenyl)methyl]aziridine-2-carboxamide

C19H19N3O5S — CID 102025768

IUPAC(2R)-1-(4-nitrophenyl)sulfonyl-N-[(2-prop-2-enylphenyl)methyl]aziridine-2-carboxamide
SMILESC=CCc1ccccc1CNC(=O)[C@H]1CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O5S/c1-2-5-14-6-3-4-7-15(14)12-20-19(23)18-13-21(18)28(26,27)17-10-8-16(9-11-17)22(24)25/h2-4,6-11,18H,1,5,12-13H2,(H,20,23)/t18-,21?/m1/s1
InChIKeyGWHXPEJXGQHNOR-ITUIMRKVSA-N
MW401.44 g/mol
LogP2.01
Rot. Bonds8

About (2R)-1-(4-nitrophenyl)sulfonyl-N-[(2-prop-2-enylphenyl)methyl]aziridine-2-carboxamide

(2R)-1-(4-nitrophenyl)sulfonyl-N-[(2-prop-2-enylphenyl)methyl]aziridine-2-carboxamide (PubChem CID 102025768) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is (2R)-1-(4-nitrophenyl)sulfonyl-N-[(2-prop-2-enylphenyl)methyl]aziridine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(4-nitrophenyl)sulfonyl-N-[(2-prop-2-enylphenyl)methyl]aziridine-2-carboxamide
PubChem CID102025768
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name(2R)-1-(4-nitrophenyl)sulfonyl-N-[(2-prop-2-enylphenyl)methyl]aziridine-2-carboxamide
SMILESC=CCc1ccccc1CNC(=O)[C@H]1CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O5S/c1-2-5-14-6-3-4-7-15(14)12-20-19(23)18-13-21(18)28(26,27)17-10-8-16(9-11-17)22(24)25/h2-4,6-11,18H,1,5,12-13H2,(H,20,23)/t18-,21?/m1/s1
InChIKeyGWHXPEJXGQHNOR-ITUIMRKVSA-N
XLogP2.01
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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)-N-benzyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxamide
CID 102025765
1-(4-nitrophenyl)sulfonyl-N-propylpiperidine-2-carboxamide
CID 42949047
prop-2-enyl (2R,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-phenylpiperazine-1-carboxylate
CID 162409329
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856
2-[[(3S)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
CID 20793991
(4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 10165708
1-(benzenesulfonyl)-N-[[2-(diethylaminomethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 46671481
(2R)-N-[(2-chlorophenyl)methyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084851
(3R)-2-(benzenesulfonyl)-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2484646
6-(4-nitrophenyl)sulfonyl-N-phenylmethoxy-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxamide
CID 154072344
prop-2-enyl (2S,5S)-2-ethyl-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 42598678
1-(benzenesulfonyl)-N-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134023239

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-nitrophenyl)sulfonyl-N-[(2-prop-2-enylphenyl)methyl]aziridine-2-carboxamide?
The IUPAC name of (2R)-1-(4-nitrophenyl)sulfonyl-N-[(2-prop-2-enylphenyl)methyl]aziridine-2-carboxamide (CID 102025768) is (2R)-1-(4-nitrophenyl)sulfonyl-N-[(2-prop-2-enylphenyl)methyl]aziridine-2-carboxamide.
What is the SMILES notation for (2R)-1-(4-nitrophenyl)sulfonyl-N-[(2-prop-2-enylphenyl)methyl]aziridine-2-carboxamide?
The canonical SMILES for (2R)-1-(4-nitrophenyl)sulfonyl-N-[(2-prop-2-enylphenyl)methyl]aziridine-2-carboxamide is C=CCc1ccccc1CNC(=O)[C@H]1CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-1-(4-nitrophenyl)sulfonyl-N-[(2-prop-2-enylphenyl)methyl]aziridine-2-carboxamide?
The InChIKey is GWHXPEJXGQHNOR-ITUIMRKVSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-2-5-14-6-3-4-7-15(14)12-20-19(23)18-13-21(18)28(26,27)17-10-8-16(9-11-17)22(24)25/h2-4,6-11,18H,1,5,12-13H2,(H,20,23)/t18-,21?/m1/s1.
What are the key properties of (2R)-1-(4-nitrophenyl)sulfonyl-N-[(2-prop-2-enylphenyl)methyl]aziridine-2-carboxamide?
(2R)-1-(4-nitrophenyl)sulfonyl-N-[(2-prop-2-enylphenyl)methyl]aziridine-2-carboxamide has a molecular weight of 401.44 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-nitrophenyl)sulfonyl-N-[(2-prop-2-enylphenyl)methyl]aziridine-2-carboxamide is sourced from PubChem (CID 102025768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).