(S)-N-[(1R,2R)-2-chloro-2-diethoxyphosphoryl-1-phenylpropyl]-4-methylbenzenesulfinamide

C20H27ClNO4PS — CID 11732961

IUPAC(S)-N-[(1R,2R)-2-chloro-2-diethoxyphosphoryl-1-phenylpropyl]-4-methylbenzenesulfinamide
SMILESCCOP(=O)(OCC)[C@](C)(Cl)[C@H](N[S@@](=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C20H27ClNO4PS/c1-5-25-27(23,26-6-2)20(4,21)19(17-10-8-7-9-11-17)22-28(24)18-14-12-16(3)13-15-18/h7-15,19,22H,5-6H2,1-4H3/t19-,20+,28+/m1/s1
InChIKeyTWOULYLDXWILBS-HNPLUWAHSA-N
MW443.93 g/mol
LogP5.57
Rot. Bonds10

About (S)-N-[(1R,2R)-2-chloro-2-diethoxyphosphoryl-1-phenylpropyl]-4-methylbenzenesulfinamide

(S)-N-[(1R,2R)-2-chloro-2-diethoxyphosphoryl-1-phenylpropyl]-4-methylbenzenesulfinamide (PubChem CID 11732961) has the molecular formula C20H27ClNO4PS and a molecular weight of 443.93 g/mol. Its IUPAC name is (S)-N-[(1R,2R)-2-chloro-2-diethoxyphosphoryl-1-phenylpropyl]-4-methylbenzenesulfinamide.

Molecular Properties

Compound Name(S)-N-[(1R,2R)-2-chloro-2-diethoxyphosphoryl-1-phenylpropyl]-4-methylbenzenesulfinamide
PubChem CID11732961
Molecular FormulaC20H27ClNO4PS
Molecular Weight443.93 g/mol
Exact Mass443.11
IUPAC Name(S)-N-[(1R,2R)-2-chloro-2-diethoxyphosphoryl-1-phenylpropyl]-4-methylbenzenesulfinamide
SMILESCCOP(=O)(OCC)[C@](C)(Cl)[C@H](N[S@@](=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C20H27ClNO4PS/c1-5-25-27(23,26-6-2)20(4,21)19(17-10-8-7-9-11-17)22-28(24)18-14-12-16(3)13-15-18/h7-15,19,22H,5-6H2,1-4H3/t19-,20+,28+/m1/s1
InChIKeyTWOULYLDXWILBS-HNPLUWAHSA-N
XLogP5.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.93
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide
CID 85216866
(S)-N-[(1R)-2-dimethoxyphosphoryl-1-phenylethyl]-4-methylbenzenesulfinamide
CID 10992203
N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-2,2-dicyano-1-phenylethyl]-4-methylbenzenesulfinamide
CID 102010983
4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzenesulfinamide
CID 102397854
ethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate
CID 100961679
N-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-2-phenylethyl]-4-methylbenzenesulfinamide
CID 177407076
N-[(1R)-2-[1,1-diethoxyethyl(ethoxy)phosphoryl]-1-phenylethyl]-2-methylpropane-2-sulfinamide
CID 102507556
ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate
CID 100970431
(S)-4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzenesulfinamide
CID 11244818
(S)-N-[(1R)-1-diethoxyphosphoryl-4-(2-phenyl-1,3-dioxolan-2-yl)butyl]-4-methylbenzenesulfinamide
CID 11248958
methyl (3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]-3-pyridin-3-ylpropanoate
CID 102210525
1-[ethoxy(phenyl)phosphoryl]-4-methylbenzene
CID 11543464

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1R,2R)-2-chloro-2-diethoxyphosphoryl-1-phenylpropyl]-4-methylbenzenesulfinamide?
The IUPAC name of (S)-N-[(1R,2R)-2-chloro-2-diethoxyphosphoryl-1-phenylpropyl]-4-methylbenzenesulfinamide (CID 11732961) is (S)-N-[(1R,2R)-2-chloro-2-diethoxyphosphoryl-1-phenylpropyl]-4-methylbenzenesulfinamide.
What is the SMILES notation for (S)-N-[(1R,2R)-2-chloro-2-diethoxyphosphoryl-1-phenylpropyl]-4-methylbenzenesulfinamide?
The canonical SMILES for (S)-N-[(1R,2R)-2-chloro-2-diethoxyphosphoryl-1-phenylpropyl]-4-methylbenzenesulfinamide is CCOP(=O)(OCC)[C@](C)(Cl)[C@H](N[S@@](=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of (S)-N-[(1R,2R)-2-chloro-2-diethoxyphosphoryl-1-phenylpropyl]-4-methylbenzenesulfinamide?
The InChIKey is TWOULYLDXWILBS-HNPLUWAHSA-N. The full InChI is InChI=1S/C20H27ClNO4PS/c1-5-25-27(23,26-6-2)20(4,21)19(17-10-8-7-9-11-17)22-28(24)18-14-12-16(3)13-15-18/h7-15,19,22H,5-6H2,1-4H3/t19-,20+,28+/m1/s1.
What are the key properties of (S)-N-[(1R,2R)-2-chloro-2-diethoxyphosphoryl-1-phenylpropyl]-4-methylbenzenesulfinamide?
(S)-N-[(1R,2R)-2-chloro-2-diethoxyphosphoryl-1-phenylpropyl]-4-methylbenzenesulfinamide has a molecular weight of 443.93 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1R,2R)-2-chloro-2-diethoxyphosphoryl-1-phenylpropyl]-4-methylbenzenesulfinamide is sourced from PubChem (CID 11732961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).