4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzenesulfonamide

C20H25N4O7PS — CID 134258958

IUPAC4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzenesulfonamide
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(Oc2ccc(S(=O)(=O)N(C)C)cc2)c1
InChIInChI=1S/C20H25N4O7PS/c1-15(31-32(27,22-10-11-22)23-12-13-23)16-4-9-19(24(25)26)20(14-16)30-17-5-7-18(8-6-17)33(28,29)21(2)3/h4-9,14-15H,10-13H2,1-3H3
InChIKeyUAVXKANPCCVRCT-UHFFFAOYSA-N
MW496.48 g/mol
LogP3.45
Rot. Bonds10

About 4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzenesulfonamide

4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzenesulfonamide (PubChem CID 134258958) has the molecular formula C20H25N4O7PS and a molecular weight of 496.48 g/mol. Its IUPAC name is 4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzenesulfonamide
PubChem CID134258958
Molecular FormulaC20H25N4O7PS
Molecular Weight496.48 g/mol
Exact Mass496.12
IUPAC Name4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzenesulfonamide
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(Oc2ccc(S(=O)(=O)N(C)C)cc2)c1
InChIInChI=1S/C20H25N4O7PS/c1-15(31-32(27,22-10-11-22)23-12-13-23)16-4-9-19(24(25)26)20(14-16)30-17-5-7-18(8-6-17)33(28,29)21(2)3/h4-9,14-15H,10-13H2,1-3H3
InChIKeyUAVXKANPCCVRCT-UHFFFAOYSA-N
XLogP3.45
TPSA122.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
1-[aziridin-1-yl-[1-[3-[4-(2-methylphenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine
CID 134259047
[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-piperidin-1-ylmethanone
CID 165016592
1-[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-2-phenylpropan-1-one
CID 171449710
1-[aziridin-1-yl-[1-[3-(2,6-difluorophenoxy)-4-nitrophenyl]ethoxy]phosphoryl]aziridine
CID 134258999
5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzoxazole
CID 134258983
3-[5-[(1S)-1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N-methyl-N-(trideuteriomethyl)benzamide
CID 167561633
2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-thiazole
CID 134259006
[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 164965197
1-[aziridin-1-yl-[1-[3-(methylsulfonylmethyl)-4-nitrophenyl]ethoxy]phosphoryl]aziridine
CID 149314160
2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzothiazole
CID 134258954
5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-2-(4-methylphenyl)pyridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-methylphenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine
CID 165107027

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzenesulfonamide (CID 134258958) is 4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzenesulfonamide is CC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(Oc2ccc(S(=O)(=O)N(C)C)cc2)c1.
What is the InChIKey of 4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzenesulfonamide?
The InChIKey is UAVXKANPCCVRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N4O7PS/c1-15(31-32(27,22-10-11-22)23-12-13-23)16-4-9-19(24(25)26)20(14-16)30-17-5-7-18(8-6-17)33(28,29)21(2)3/h4-9,14-15H,10-13H2,1-3H3.
What are the key properties of 4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzenesulfonamide?
4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzenesulfonamide has a molecular weight of 496.48 g/mol, XLogP of 3.45, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 134258958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).