(S)-N-[(S)-[(2S)-1-benzylaziridin-2-yl]-[bis(diethylamino)phosphoryl]methyl]-4-methylbenzenesulfinamide

C25H39N4O2PS — CID 11092176

IUPAC(S)-N-[(S)-[(2S)-1-benzylaziridin-2-yl]-[bis(diethylamino)phosphoryl]methyl]-4-methylbenzenesulfinamide
SMILESCCN(CC)P(=O)([C@H](N[S@@](=O)c1ccc(C)cc1)[C@@H]1CN1Cc1ccccc1)N(CC)CC
InChIInChI=1S/C25H39N4O2PS/c1-6-28(7-2)32(30,29(8-3)9-4)25(26-33(31)23-17-15-21(5)16-18-23)24-20-27(24)19-22-13-11-10-12-14-22/h10-18,24-26H,6-9,19-20H2,1-5H3/t24-,25-,27?,33-/m0/s1
InChIKeyWXYXJNKKVRPZKS-SQDDFNQYSA-N
MW490.65 g/mol
LogP4.69
Rot. Bonds13

About (S)-N-[(S)-[(2S)-1-benzylaziridin-2-yl]-[bis(diethylamino)phosphoryl]methyl]-4-methylbenzenesulfinamide

(S)-N-[(S)-[(2S)-1-benzylaziridin-2-yl]-[bis(diethylamino)phosphoryl]methyl]-4-methylbenzenesulfinamide (PubChem CID 11092176) has the molecular formula C25H39N4O2PS and a molecular weight of 490.65 g/mol. Its IUPAC name is (S)-N-[(S)-[(2S)-1-benzylaziridin-2-yl]-[bis(diethylamino)phosphoryl]methyl]-4-methylbenzenesulfinamide.

Molecular Properties

Compound Name(S)-N-[(S)-[(2S)-1-benzylaziridin-2-yl]-[bis(diethylamino)phosphoryl]methyl]-4-methylbenzenesulfinamide
PubChem CID11092176
Molecular FormulaC25H39N4O2PS
Molecular Weight490.65 g/mol
Exact Mass490.25
IUPAC Name(S)-N-[(S)-[(2S)-1-benzylaziridin-2-yl]-[bis(diethylamino)phosphoryl]methyl]-4-methylbenzenesulfinamide
SMILESCCN(CC)P(=O)([C@H](N[S@@](=O)c1ccc(C)cc1)[C@@H]1CN1Cc1ccccc1)N(CC)CC
InChIInChI=1S/C25H39N4O2PS/c1-6-28(7-2)32(30,29(8-3)9-4)25(26-33(31)23-17-15-21(5)16-18-23)24-20-27(24)19-22-13-11-10-12-14-22/h10-18,24-26H,6-9,19-20H2,1-5H3/t24-,25-,27?,33-/m0/s1
InChIKeyWXYXJNKKVRPZKS-SQDDFNQYSA-N
XLogP4.69
TPSA55.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate
CID 100970431
N-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide
CID 85216866
(S)-N-[(1R)-2-dimethoxyphosphoryl-1-phenylethyl]-4-methylbenzenesulfinamide
CID 10992203
1,5-dibenzyl-2-butan-2-ylpiperazine
CID 64850133
1-(1-chloro-2-phenylethyl)sulfinyl-4-methylbenzene
CID 10923906
N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-3-phenylpropyl]-4-methylbenzenesulfinamide
CID 23420563
1-methyl-4-(2-phenylethylsulfinyl)benzene
CID 14025348
1-methyl-4-[(R)-2-phenylethylsulfinyl]benzene
CID 14025349
(1S)-N,N-dibenzyl-1-[(2S)-1-benzylaziridin-2-yl]-3-methylbutan-1-amine
CID 10810913
ethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate
CID 100961679
(4S)-4-benzyl-3-(4-methylphenyl)sulfinyl-1,3-oxazolidine-2-thione
CID 132608733
N-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]-4-methylbenzenesulfinamide
CID 69078981

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(S)-[(2S)-1-benzylaziridin-2-yl]-[bis(diethylamino)phosphoryl]methyl]-4-methylbenzenesulfinamide?
The IUPAC name of (S)-N-[(S)-[(2S)-1-benzylaziridin-2-yl]-[bis(diethylamino)phosphoryl]methyl]-4-methylbenzenesulfinamide (CID 11092176) is (S)-N-[(S)-[(2S)-1-benzylaziridin-2-yl]-[bis(diethylamino)phosphoryl]methyl]-4-methylbenzenesulfinamide.
What is the SMILES notation for (S)-N-[(S)-[(2S)-1-benzylaziridin-2-yl]-[bis(diethylamino)phosphoryl]methyl]-4-methylbenzenesulfinamide?
The canonical SMILES for (S)-N-[(S)-[(2S)-1-benzylaziridin-2-yl]-[bis(diethylamino)phosphoryl]methyl]-4-methylbenzenesulfinamide is CCN(CC)P(=O)([C@H](N[S@@](=O)c1ccc(C)cc1)[C@@H]1CN1Cc1ccccc1)N(CC)CC.
What is the InChIKey of (S)-N-[(S)-[(2S)-1-benzylaziridin-2-yl]-[bis(diethylamino)phosphoryl]methyl]-4-methylbenzenesulfinamide?
The InChIKey is WXYXJNKKVRPZKS-SQDDFNQYSA-N. The full InChI is InChI=1S/C25H39N4O2PS/c1-6-28(7-2)32(30,29(8-3)9-4)25(26-33(31)23-17-15-21(5)16-18-23)24-20-27(24)19-22-13-11-10-12-14-22/h10-18,24-26H,6-9,19-20H2,1-5H3/t24-,25-,27?,33-/m0/s1.
What are the key properties of (S)-N-[(S)-[(2S)-1-benzylaziridin-2-yl]-[bis(diethylamino)phosphoryl]methyl]-4-methylbenzenesulfinamide?
(S)-N-[(S)-[(2S)-1-benzylaziridin-2-yl]-[bis(diethylamino)phosphoryl]methyl]-4-methylbenzenesulfinamide has a molecular weight of 490.65 g/mol, XLogP of 4.69, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(S)-[(2S)-1-benzylaziridin-2-yl]-[bis(diethylamino)phosphoryl]methyl]-4-methylbenzenesulfinamide is sourced from PubChem (CID 11092176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).