N-[(1S)-1-[5-chloro-2-[(2-methoxyphenyl)-phenylphosphoryl]oxyphenyl]ethyl]-4-methylbenzenesulfonamide

C28H27ClNO5PS — CID 90122430

IUPACN-[(1S)-1-[5-chloro-2-[(2-methoxyphenyl)-phenylphosphoryl]oxyphenyl]ethyl]-4-methylbenzenesulfonamide
SMILESCOc1ccccc1[P@](=O)(Oc1ccc(Cl)cc1[C@H](C)NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C28H27ClNO5PS/c1-20-13-16-24(17-14-20)37(32,33)30-21(2)25-19-22(29)15-18-26(25)35-36(31,23-9-5-4-6-10-23)28-12-8-7-11-27(28)34-3/h4-19,21,30H,1-3H3/t21-,36+/m0/s1
InChIKeyYDODEIBNBBIENZ-MCTOTANMSA-N
MW556.02 g/mol
LogP6.00
Rot. Bonds9

About N-[(1S)-1-[5-chloro-2-[(2-methoxyphenyl)-phenylphosphoryl]oxyphenyl]ethyl]-4-methylbenzenesulfonamide

N-[(1S)-1-[5-chloro-2-[(2-methoxyphenyl)-phenylphosphoryl]oxyphenyl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 90122430) has the molecular formula C28H27ClNO5PS and a molecular weight of 556.02 g/mol. Its IUPAC name is N-[(1S)-1-[5-chloro-2-[(2-methoxyphenyl)-phenylphosphoryl]oxyphenyl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-chloro-2-[(2-methoxyphenyl)-phenylphosphoryl]oxyphenyl]ethyl]-4-methylbenzenesulfonamide
PubChem CID90122430
Molecular FormulaC28H27ClNO5PS
Molecular Weight556.02 g/mol
Exact Mass555.10
IUPAC NameN-[(1S)-1-[5-chloro-2-[(2-methoxyphenyl)-phenylphosphoryl]oxyphenyl]ethyl]-4-methylbenzenesulfonamide
SMILESCOc1ccccc1[P@](=O)(Oc1ccc(Cl)cc1[C@H](C)NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C28H27ClNO5PS/c1-20-13-16-24(17-14-20)37(32,33)30-21(2)25-19-22(29)15-18-26(25)35-36(31,23-9-5-4-6-10-23)28-12-8-7-11-27(28)34-3/h4-19,21,30H,1-3H3/t21-,36+/m0/s1
InChIKeyYDODEIBNBBIENZ-MCTOTANMSA-N
XLogP6.00
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.02
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-[5-chloro-2-[(2-methoxyphenyl)-phenylphosphoryl]oxyphenyl]ethyl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[(1S)-1-[2-[tert-butyl(phenyl)phosphoryl]oxy-5-chlorophenyl]ethyl]-4-methylbenzenesulfonamide
CID 90122610
4-chloro-N-[1-(2-methoxyphenyl)ethyl]benzenesulfonamide
CID 18083064
3-fluoro-4-methoxy-N-[1-(2-methoxyphenyl)ethyl]benzenesulfonamide
CID 133202669
N-[2-[5-chloro-2-[(2-methoxyphenyl)-methylphosphoryl]oxyphenyl]ethyl]-4-methylbenzenesulfonamide
CID 90157065
N-[(4-chlorophenyl)-(2-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 122208016
3-chloro-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 92675602
N-[(1S)-1-(2-methoxyphenyl)ethyl]naphthalene-2-sulfonamide
CID 2496333
N-[(3,4-dimethoxyphenyl)-diphenylphosphorylmethyl]-4-methylbenzenesulfonamide
CID 21204749
3,4-dimethoxy-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide
CID 51169554
3-ethyl-4-methoxy-N-[1-(2-methoxyphenyl)ethyl]benzenesulfonamide
CID 133219535
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 28565515
5-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-2-methoxybenzenesulfonamide
CID 133201694

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-chloro-2-[(2-methoxyphenyl)-phenylphosphoryl]oxyphenyl]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S)-1-[5-chloro-2-[(2-methoxyphenyl)-phenylphosphoryl]oxyphenyl]ethyl]-4-methylbenzenesulfonamide (CID 90122430) is N-[(1S)-1-[5-chloro-2-[(2-methoxyphenyl)-phenylphosphoryl]oxyphenyl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-[5-chloro-2-[(2-methoxyphenyl)-phenylphosphoryl]oxyphenyl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S)-1-[5-chloro-2-[(2-methoxyphenyl)-phenylphosphoryl]oxyphenyl]ethyl]-4-methylbenzenesulfonamide is COc1ccccc1[P@](=O)(Oc1ccc(Cl)cc1[C@H](C)NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of N-[(1S)-1-[5-chloro-2-[(2-methoxyphenyl)-phenylphosphoryl]oxyphenyl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is YDODEIBNBBIENZ-MCTOTANMSA-N. The full InChI is InChI=1S/C28H27ClNO5PS/c1-20-13-16-24(17-14-20)37(32,33)30-21(2)25-19-22(29)15-18-26(25)35-36(31,23-9-5-4-6-10-23)28-12-8-7-11-27(28)34-3/h4-19,21,30H,1-3H3/t21-,36+/m0/s1.
What are the key properties of N-[(1S)-1-[5-chloro-2-[(2-methoxyphenyl)-phenylphosphoryl]oxyphenyl]ethyl]-4-methylbenzenesulfonamide?
N-[(1S)-1-[5-chloro-2-[(2-methoxyphenyl)-phenylphosphoryl]oxyphenyl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 556.02 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-chloro-2-[(2-methoxyphenyl)-phenylphosphoryl]oxyphenyl]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 90122430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).