ethoxy-[ethyl-[6-[(4-phenoxyphenyl)sulfonylamino]hexyl]carbamoyl]phosphinic acid

C23H33N2O7PS — CID 87127080

IUPACethoxy-[ethyl-[6-[(4-phenoxyphenyl)sulfonylamino]hexyl]carbamoyl]phosphinic acid
SMILESCCOP(=O)(O)C(=O)N(CC)CCCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H33N2O7PS/c1-3-25(23(26)33(27,28)31-4-2)19-11-6-5-10-18-24-34(29,30)22-16-14-21(15-17-22)32-20-12-8-7-9-13-20/h7-9,12-17,24H,3-6,10-11,18-19H2,1-2H3,(H,27,28)
InChIKeyLKUIBKGPMNERGH-UHFFFAOYSA-N
MW512.57 g/mol
LogP4.98
Rot. Bonds15

About ethoxy-[ethyl-[6-[(4-phenoxyphenyl)sulfonylamino]hexyl]carbamoyl]phosphinic acid

ethoxy-[ethyl-[6-[(4-phenoxyphenyl)sulfonylamino]hexyl]carbamoyl]phosphinic acid (PubChem CID 87127080) has the molecular formula C23H33N2O7PS and a molecular weight of 512.57 g/mol. Its IUPAC name is ethoxy-[ethyl-[6-[(4-phenoxyphenyl)sulfonylamino]hexyl]carbamoyl]phosphinic acid.

Molecular Properties

Compound Nameethoxy-[ethyl-[6-[(4-phenoxyphenyl)sulfonylamino]hexyl]carbamoyl]phosphinic acid
PubChem CID87127080
Molecular FormulaC23H33N2O7PS
Molecular Weight512.57 g/mol
Exact Mass512.17
IUPAC Nameethoxy-[ethyl-[6-[(4-phenoxyphenyl)sulfonylamino]hexyl]carbamoyl]phosphinic acid
SMILESCCOP(=O)(O)C(=O)N(CC)CCCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H33N2O7PS/c1-3-25(23(26)33(27,28)31-4-2)19-11-6-5-10-18-24-34(29,30)22-16-14-21(15-17-22)32-20-12-8-7-9-13-20/h7-9,12-17,24H,3-6,10-11,18-19H2,1-2H3,(H,27,28)
InChIKeyLKUIBKGPMNERGH-UHFFFAOYSA-N
XLogP4.98
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-aminopentyl)-4-phenoxybenzenesulfonamide
CID 58080264
tert-butyl N-[5-[(4-phenoxyphenyl)sulfonylamino]pentyl]carbamate
CID 66727891
N-[5-(diethylamino)pentyl]benzenesulfonamide
CID 110444587
2-[2-[(4-phenoxyphenyl)sulfonylamino]ethylamino]ethylcarbamoylphosphonic acid
CID 46865154
N-[2-(4-ethoxyphenoxy)ethyl]-4-phenoxybenzenesulfonamide
CID 30366250
N,N-diethyl-2-[4-(propylsulfamoyl)phenoxy]acetamide
CID 45375378
6-[(4-ethoxyphenyl)sulfonylamino]hexanoic acid
CID 43237660
3-[(4-phenoxyphenyl)sulfonylamino]pentan-3-ylphosphonic acid
CID 70104609
N-tridecylbenzenesulfonamide
CID 3514704
N-[3-(2-methoxyphenyl)propyl]-4-phenoxybenzenesulfonamide
CID 28567796
N,N-diethyl-3-(N-methylsulfonyl-2-phenoxyanilino)propanamide
CID 113146440
4-(2-chlorophenoxy)-N-[6-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]hexyl]benzenesulfonamide
CID 3543296

Frequently Asked Questions

What is the IUPAC name of ethoxy-[ethyl-[6-[(4-phenoxyphenyl)sulfonylamino]hexyl]carbamoyl]phosphinic acid?
The IUPAC name of ethoxy-[ethyl-[6-[(4-phenoxyphenyl)sulfonylamino]hexyl]carbamoyl]phosphinic acid (CID 87127080) is ethoxy-[ethyl-[6-[(4-phenoxyphenyl)sulfonylamino]hexyl]carbamoyl]phosphinic acid.
What is the SMILES notation for ethoxy-[ethyl-[6-[(4-phenoxyphenyl)sulfonylamino]hexyl]carbamoyl]phosphinic acid?
The canonical SMILES for ethoxy-[ethyl-[6-[(4-phenoxyphenyl)sulfonylamino]hexyl]carbamoyl]phosphinic acid is CCOP(=O)(O)C(=O)N(CC)CCCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of ethoxy-[ethyl-[6-[(4-phenoxyphenyl)sulfonylamino]hexyl]carbamoyl]phosphinic acid?
The InChIKey is LKUIBKGPMNERGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N2O7PS/c1-3-25(23(26)33(27,28)31-4-2)19-11-6-5-10-18-24-34(29,30)22-16-14-21(15-17-22)32-20-12-8-7-9-13-20/h7-9,12-17,24H,3-6,10-11,18-19H2,1-2H3,(H,27,28).
What are the key properties of ethoxy-[ethyl-[6-[(4-phenoxyphenyl)sulfonylamino]hexyl]carbamoyl]phosphinic acid?
ethoxy-[ethyl-[6-[(4-phenoxyphenyl)sulfonylamino]hexyl]carbamoyl]phosphinic acid has a molecular weight of 512.57 g/mol, XLogP of 4.98, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[ethyl-[6-[(4-phenoxyphenyl)sulfonylamino]hexyl]carbamoyl]phosphinic acid is sourced from PubChem (CID 87127080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).