1-[aziridin-1-yl-[1-[3-(methylsulfonylmethyl)-4-nitrophenyl]ethoxy]phosphoryl]aziridine

C14H20N3O6PS — CID 149314160

IUPAC1-[aziridin-1-yl-[1-[3-(methylsulfonylmethyl)-4-nitrophenyl]ethoxy]phosphoryl]aziridine
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(CS(C)(=O)=O)c1
InChIInChI=1S/C14H20N3O6PS/c1-11(23-24(20,15-5-6-15)16-7-8-16)12-3-4-14(17(18)19)13(9-12)10-25(2,21)22/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyXZENLDPPIWNXJG-UHFFFAOYSA-N
MW389.37 g/mol
LogP1.96
Rot. Bonds8

About 1-[aziridin-1-yl-[1-[3-(methylsulfonylmethyl)-4-nitrophenyl]ethoxy]phosphoryl]aziridine

1-[aziridin-1-yl-[1-[3-(methylsulfonylmethyl)-4-nitrophenyl]ethoxy]phosphoryl]aziridine (PubChem CID 149314160) has the molecular formula C14H20N3O6PS and a molecular weight of 389.37 g/mol. Its IUPAC name is 1-[aziridin-1-yl-[1-[3-(methylsulfonylmethyl)-4-nitrophenyl]ethoxy]phosphoryl]aziridine.

Molecular Properties

Compound Name1-[aziridin-1-yl-[1-[3-(methylsulfonylmethyl)-4-nitrophenyl]ethoxy]phosphoryl]aziridine
PubChem CID149314160
Molecular FormulaC14H20N3O6PS
Molecular Weight389.37 g/mol
Exact Mass389.08
IUPAC Name1-[aziridin-1-yl-[1-[3-(methylsulfonylmethyl)-4-nitrophenyl]ethoxy]phosphoryl]aziridine
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(CS(C)(=O)=O)c1
InChIInChI=1S/C14H20N3O6PS/c1-11(23-24(20,15-5-6-15)16-7-8-16)12-3-4-14(17(18)19)13(9-12)10-25(2,21)22/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyXZENLDPPIWNXJG-UHFFFAOYSA-N
XLogP1.96
TPSA109.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 51.96
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[aziridin-1-yl-[1-(4-nitro-3-phenoxyphenyl)ethoxy]phosphoryl]aziridine
CID 134258940
4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzenesulfonamide
CID 134258958
1-[aziridin-1-yl-[1-[3-(2,6-difluorophenoxy)-4-nitrophenyl]ethoxy]phosphoryl]aziridine
CID 134258999
2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-thiazole
CID 134259006
1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylimidazole
CID 135133610
5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline
CID 135132997
2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzothiazole
CID 134258954
1-[aziridin-1-yl-[1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine
CID 135133618
4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-1-(4-fluorophenyl)triazole
CID 135133529
[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-piperidin-1-ylmethanone
CID 165016592
3-[5-[(1S)-1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N-methyl-N-(trideuteriomethyl)benzamide
CID 167561633
5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzoxazole
CID 134258983

Frequently Asked Questions

What is the IUPAC name of 1-[aziridin-1-yl-[1-[3-(methylsulfonylmethyl)-4-nitrophenyl]ethoxy]phosphoryl]aziridine?
The IUPAC name of 1-[aziridin-1-yl-[1-[3-(methylsulfonylmethyl)-4-nitrophenyl]ethoxy]phosphoryl]aziridine (CID 149314160) is 1-[aziridin-1-yl-[1-[3-(methylsulfonylmethyl)-4-nitrophenyl]ethoxy]phosphoryl]aziridine.
What is the SMILES notation for 1-[aziridin-1-yl-[1-[3-(methylsulfonylmethyl)-4-nitrophenyl]ethoxy]phosphoryl]aziridine?
The canonical SMILES for 1-[aziridin-1-yl-[1-[3-(methylsulfonylmethyl)-4-nitrophenyl]ethoxy]phosphoryl]aziridine is CC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(CS(C)(=O)=O)c1.
What is the InChIKey of 1-[aziridin-1-yl-[1-[3-(methylsulfonylmethyl)-4-nitrophenyl]ethoxy]phosphoryl]aziridine?
The InChIKey is XZENLDPPIWNXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N3O6PS/c1-11(23-24(20,15-5-6-15)16-7-8-16)12-3-4-14(17(18)19)13(9-12)10-25(2,21)22/h3-4,9,11H,5-8,10H2,1-2H3.
What are the key properties of 1-[aziridin-1-yl-[1-[3-(methylsulfonylmethyl)-4-nitrophenyl]ethoxy]phosphoryl]aziridine?
1-[aziridin-1-yl-[1-[3-(methylsulfonylmethyl)-4-nitrophenyl]ethoxy]phosphoryl]aziridine has a molecular weight of 389.37 g/mol, XLogP of 1.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[aziridin-1-yl-[1-[3-(methylsulfonylmethyl)-4-nitrophenyl]ethoxy]phosphoryl]aziridine is sourced from PubChem (CID 149314160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).