diphenylphosphane;ethyl N-[2-[(2S)-2-benzylcyclopropyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate

C34H38NO4PS — CID 143603286

IUPACdiphenylphosphane;ethyl N-[2-[(2S)-2-benzylcyclopropyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate
SMILESCCOC(=O)N(CCC1C[C@H]1Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1.c1ccc(Pc2ccccc2)cc1
InChIInChI=1S/C22H27NO4S.C12H11P/c1-3-27-22(24)23(28(25,26)21-11-9-17(2)10-12-21)14-13-19-16-20(19)15-18-7-5-4-6-8-18;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-12,19-20H,3,13-16H2,1-2H3;1-10,13H/t19?,20-;/m1./s1
InChIKeyQIIGPNUUGITIEV-TVEITMRYSA-N
MW587.72 g/mol
LogP6.73
Rot. Bonds10

About diphenylphosphane;ethyl N-[2-[(2S)-2-benzylcyclopropyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate

diphenylphosphane;ethyl N-[2-[(2S)-2-benzylcyclopropyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 143603286) has the molecular formula C34H38NO4PS and a molecular weight of 587.72 g/mol. Its IUPAC name is diphenylphosphane;ethyl N-[2-[(2S)-2-benzylcyclopropyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Namediphenylphosphane;ethyl N-[2-[(2S)-2-benzylcyclopropyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate
PubChem CID143603286
Molecular FormulaC34H38NO4PS
Molecular Weight587.72 g/mol
Exact Mass587.23
IUPAC Namediphenylphosphane;ethyl N-[2-[(2S)-2-benzylcyclopropyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate
SMILESCCOC(=O)N(CCC1C[C@H]1Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1.c1ccc(Pc2ccccc2)cc1
InChIInChI=1S/C22H27NO4S.C12H11P/c1-3-27-22(24)23(28(25,26)21-11-9-17(2)10-12-21)14-13-19-16-20(19)15-18-7-5-4-6-8-18;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-12,19-20H,3,13-16H2,1-2H3;1-10,13H/t19?,20-;/m1./s1
InChIKeyQIIGPNUUGITIEV-TVEITMRYSA-N
XLogP6.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.72
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[2-[(2S)-2-benzylcyclopropyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 143603287
ethyl N-(3-methylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 163464803
ethyl N-methyl-N-(4-methylphenyl)sulfonylcarbamate
CID 12963006
N-benzyl-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide
CID 43995446
9H-fluoren-9-ylmethyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 102400119
ethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53384072
N-(4-methylphenyl)sulfonyl-4-nitro-N-[2-[2-[(E)-3-phenylbut-2-en-2-yl]cyclopropyl]ethyl]benzamide
CID 170457513
ethyl N-(benzenesulfonyl)-N-propan-2-ylcarbamate
CID 54135692
ethyl 2-[4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100789939
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
1-butyl-1-(4-methylphenyl)sulfonylurea
CID 54549158
methyl (E)-3-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate
CID 177422417

Frequently Asked Questions

What is the IUPAC name of diphenylphosphane;ethyl N-[2-[(2S)-2-benzylcyclopropyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of diphenylphosphane;ethyl N-[2-[(2S)-2-benzylcyclopropyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate (CID 143603286) is diphenylphosphane;ethyl N-[2-[(2S)-2-benzylcyclopropyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for diphenylphosphane;ethyl N-[2-[(2S)-2-benzylcyclopropyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for diphenylphosphane;ethyl N-[2-[(2S)-2-benzylcyclopropyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate is CCOC(=O)N(CCC1C[C@H]1Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1.c1ccc(Pc2ccccc2)cc1.
What is the InChIKey of diphenylphosphane;ethyl N-[2-[(2S)-2-benzylcyclopropyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is QIIGPNUUGITIEV-TVEITMRYSA-N. The full InChI is InChI=1S/C22H27NO4S.C12H11P/c1-3-27-22(24)23(28(25,26)21-11-9-17(2)10-12-21)14-13-19-16-20(19)15-18-7-5-4-6-8-18;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-12,19-20H,3,13-16H2,1-2H3;1-10,13H/t19?,20-;/m1./s1.
What are the key properties of diphenylphosphane;ethyl N-[2-[(2S)-2-benzylcyclopropyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate?
diphenylphosphane;ethyl N-[2-[(2S)-2-benzylcyclopropyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 587.72 g/mol, XLogP of 6.73, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylphosphane;ethyl N-[2-[(2S)-2-benzylcyclopropyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 143603286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).