(S)-N-[(1R)-1-diethoxyphosphoryl-4-(2-phenyl-1,3-dioxolan-2-yl)butyl]-4-methylbenzenesulfinamide

C24H34NO6PS — CID 11248958

IUPAC(S)-N-[(1R)-1-diethoxyphosphoryl-4-(2-phenyl-1,3-dioxolan-2-yl)butyl]-4-methylbenzenesulfinamide
SMILESCCOP(=O)(OCC)[C@H](CCCC1(c2ccccc2)OCCO1)N[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C24H34NO6PS/c1-4-30-32(26,31-5-2)23(25-33(27)22-15-13-20(3)14-16-22)12-9-17-24(28-18-19-29-24)21-10-7-6-8-11-21/h6-8,10-11,13-16,23,25H,4-5,9,12,17-19H2,1-3H3/t23-,33+/m1/s1
InChIKeyCRRGKCMDOYOETE-NHRFMIRVSA-N
MW495.58 g/mol
LogP5.27
Rot. Bonds13

About (S)-N-[(1R)-1-diethoxyphosphoryl-4-(2-phenyl-1,3-dioxolan-2-yl)butyl]-4-methylbenzenesulfinamide

(S)-N-[(1R)-1-diethoxyphosphoryl-4-(2-phenyl-1,3-dioxolan-2-yl)butyl]-4-methylbenzenesulfinamide (PubChem CID 11248958) has the molecular formula C24H34NO6PS and a molecular weight of 495.58 g/mol. Its IUPAC name is (S)-N-[(1R)-1-diethoxyphosphoryl-4-(2-phenyl-1,3-dioxolan-2-yl)butyl]-4-methylbenzenesulfinamide.

Molecular Properties

Compound Name(S)-N-[(1R)-1-diethoxyphosphoryl-4-(2-phenyl-1,3-dioxolan-2-yl)butyl]-4-methylbenzenesulfinamide
PubChem CID11248958
Molecular FormulaC24H34NO6PS
Molecular Weight495.58 g/mol
Exact Mass495.18
IUPAC Name(S)-N-[(1R)-1-diethoxyphosphoryl-4-(2-phenyl-1,3-dioxolan-2-yl)butyl]-4-methylbenzenesulfinamide
SMILESCCOP(=O)(OCC)[C@H](CCCC1(c2ccccc2)OCCO1)N[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C24H34NO6PS/c1-4-30-32(26,31-5-2)23(25-33(27)22-15-13-20(3)14-16-22)12-9-17-24(28-18-19-29-24)21-10-7-6-8-11-21/h6-8,10-11,13-16,23,25H,4-5,9,12,17-19H2,1-3H3/t23-,33+/m1/s1
InChIKeyCRRGKCMDOYOETE-NHRFMIRVSA-N
XLogP5.27
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide
CID 85216866
2-[2-[ethoxy(phenyl)phosphoryl]oxyethyl]-2-phenyl-1,3-dioxolane
CID 20710205
5-(2-phenyl-1,3-dioxolan-2-yl)pentan-2-ol
CID 68649617
(S)-N-[(1R,2R)-2-chloro-2-diethoxyphosphoryl-1-phenylpropyl]-4-methylbenzenesulfinamide
CID 11732961
2-(3-bromopropyl)-2-(4-methylphenyl)-1,3-dioxolane
CID 20547861
ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate
CID 100970431
(S)-N-[(1R)-2-dimethoxyphosphoryl-1-phenylethyl]-4-methylbenzenesulfinamide
CID 10992203
2-(4-iodobutyl)-2-phenyl-1,3-dioxolane
CID 15936562
ethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate
CID 100961679
diethoxyphosphoryl-(4-methylphenyl)methanesulfinic acid
CID 90961878
1-[ethoxy(phenyl)phosphoryl]-4-methylbenzene
CID 11543464
(S)-N-[(S)-[(2S)-1-benzylaziridin-2-yl]-[bis(diethylamino)phosphoryl]methyl]-4-methylbenzenesulfinamide
CID 11092176

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1R)-1-diethoxyphosphoryl-4-(2-phenyl-1,3-dioxolan-2-yl)butyl]-4-methylbenzenesulfinamide?
The IUPAC name of (S)-N-[(1R)-1-diethoxyphosphoryl-4-(2-phenyl-1,3-dioxolan-2-yl)butyl]-4-methylbenzenesulfinamide (CID 11248958) is (S)-N-[(1R)-1-diethoxyphosphoryl-4-(2-phenyl-1,3-dioxolan-2-yl)butyl]-4-methylbenzenesulfinamide.
What is the SMILES notation for (S)-N-[(1R)-1-diethoxyphosphoryl-4-(2-phenyl-1,3-dioxolan-2-yl)butyl]-4-methylbenzenesulfinamide?
The canonical SMILES for (S)-N-[(1R)-1-diethoxyphosphoryl-4-(2-phenyl-1,3-dioxolan-2-yl)butyl]-4-methylbenzenesulfinamide is CCOP(=O)(OCC)[C@H](CCCC1(c2ccccc2)OCCO1)N[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (S)-N-[(1R)-1-diethoxyphosphoryl-4-(2-phenyl-1,3-dioxolan-2-yl)butyl]-4-methylbenzenesulfinamide?
The InChIKey is CRRGKCMDOYOETE-NHRFMIRVSA-N. The full InChI is InChI=1S/C24H34NO6PS/c1-4-30-32(26,31-5-2)23(25-33(27)22-15-13-20(3)14-16-22)12-9-17-24(28-18-19-29-24)21-10-7-6-8-11-21/h6-8,10-11,13-16,23,25H,4-5,9,12,17-19H2,1-3H3/t23-,33+/m1/s1.
What are the key properties of (S)-N-[(1R)-1-diethoxyphosphoryl-4-(2-phenyl-1,3-dioxolan-2-yl)butyl]-4-methylbenzenesulfinamide?
(S)-N-[(1R)-1-diethoxyphosphoryl-4-(2-phenyl-1,3-dioxolan-2-yl)butyl]-4-methylbenzenesulfinamide has a molecular weight of 495.58 g/mol, XLogP of 5.27, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1R)-1-diethoxyphosphoryl-4-(2-phenyl-1,3-dioxolan-2-yl)butyl]-4-methylbenzenesulfinamide is sourced from PubChem (CID 11248958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).