ethyl (2R,3S)-2-(benzhydrylideneamino)-4-chloro-4-ethyl-3-[(4-methylphenyl)sulfonylamino]hexanoate

C30H35ClN2O4S — CID 23584778

IUPACethyl (2R,3S)-2-(benzhydrylideneamino)-4-chloro-4-ethyl-3-[(4-methylphenyl)sulfonylamino]hexanoate
SMILESCCOC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(Cl)(CC)CC
InChIInChI=1S/C30H35ClN2O4S/c1-5-30(31,6-2)28(33-38(35,36)25-20-18-22(4)19-21-25)27(29(34)37-7-3)32-26(23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-21,27-28,33H,5-7H2,1-4H3/t27-,28+/m1/s1
InChIKeyWPNFJZKWZCBWJY-IZLXSDGUSA-N
MW555.14 g/mol
LogP5.91
Rot. Bonds12

About ethyl (2R,3S)-2-(benzhydrylideneamino)-4-chloro-4-ethyl-3-[(4-methylphenyl)sulfonylamino]hexanoate

ethyl (2R,3S)-2-(benzhydrylideneamino)-4-chloro-4-ethyl-3-[(4-methylphenyl)sulfonylamino]hexanoate (PubChem CID 23584778) has the molecular formula C30H35ClN2O4S and a molecular weight of 555.14 g/mol. Its IUPAC name is ethyl (2R,3S)-2-(benzhydrylideneamino)-4-chloro-4-ethyl-3-[(4-methylphenyl)sulfonylamino]hexanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-2-(benzhydrylideneamino)-4-chloro-4-ethyl-3-[(4-methylphenyl)sulfonylamino]hexanoate
PubChem CID23584778
Molecular FormulaC30H35ClN2O4S
Molecular Weight555.14 g/mol
Exact Mass554.20
IUPAC Nameethyl (2R,3S)-2-(benzhydrylideneamino)-4-chloro-4-ethyl-3-[(4-methylphenyl)sulfonylamino]hexanoate
SMILESCCOC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(Cl)(CC)CC
InChIInChI=1S/C30H35ClN2O4S/c1-5-30(31,6-2)28(33-38(35,36)25-20-18-22(4)19-21-25)27(29(34)37-7-3)32-26(23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-21,27-28,33H,5-7H2,1-4H3/t27-,28+/m1/s1
InChIKeyWPNFJZKWZCBWJY-IZLXSDGUSA-N
XLogP5.91
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.14
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
methyl (2S,3R)-2-(benzhydrylideneamino)-3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 102590262
methyl (2R,3S)-2-(benzhydrylideneamino)-3-(1-chlorocyclohexyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 23584777
N-[(1S,2R)-2-(benzhydrylideneamino)-1,2-diphenylethyl]-4-methylbenzenesulfonamide;N-[(1R,2S)-2-(benzhydrylideneamino)-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 139042258
methyl (2S,3R)-2-(benzhydrylideneamino)-3-cyclohexyl-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 10984145
ethyl 2-phenyl-2-[(4-phenylphenyl)sulfonylamino]acetate
CID 3703536
ethyl (2R)-4,4-dimethyl-2-[(2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl]pentanoate
CID 102462808
methyl (2S,3S)-2-(benzhydrylideneamino)-3-[(4-methylphenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate
CID 66554006
methyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-cyanophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 135064690
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
ethyl 2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 11089671
ethyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 13360721

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2-(benzhydrylideneamino)-4-chloro-4-ethyl-3-[(4-methylphenyl)sulfonylamino]hexanoate?
The IUPAC name of ethyl (2R,3S)-2-(benzhydrylideneamino)-4-chloro-4-ethyl-3-[(4-methylphenyl)sulfonylamino]hexanoate (CID 23584778) is ethyl (2R,3S)-2-(benzhydrylideneamino)-4-chloro-4-ethyl-3-[(4-methylphenyl)sulfonylamino]hexanoate.
What is the SMILES notation for ethyl (2R,3S)-2-(benzhydrylideneamino)-4-chloro-4-ethyl-3-[(4-methylphenyl)sulfonylamino]hexanoate?
The canonical SMILES for ethyl (2R,3S)-2-(benzhydrylideneamino)-4-chloro-4-ethyl-3-[(4-methylphenyl)sulfonylamino]hexanoate is CCOC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(Cl)(CC)CC.
What is the InChIKey of ethyl (2R,3S)-2-(benzhydrylideneamino)-4-chloro-4-ethyl-3-[(4-methylphenyl)sulfonylamino]hexanoate?
The InChIKey is WPNFJZKWZCBWJY-IZLXSDGUSA-N. The full InChI is InChI=1S/C30H35ClN2O4S/c1-5-30(31,6-2)28(33-38(35,36)25-20-18-22(4)19-21-25)27(29(34)37-7-3)32-26(23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-21,27-28,33H,5-7H2,1-4H3/t27-,28+/m1/s1.
What are the key properties of ethyl (2R,3S)-2-(benzhydrylideneamino)-4-chloro-4-ethyl-3-[(4-methylphenyl)sulfonylamino]hexanoate?
ethyl (2R,3S)-2-(benzhydrylideneamino)-4-chloro-4-ethyl-3-[(4-methylphenyl)sulfonylamino]hexanoate has a molecular weight of 555.14 g/mol, XLogP of 5.91, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2-(benzhydrylideneamino)-4-chloro-4-ethyl-3-[(4-methylphenyl)sulfonylamino]hexanoate is sourced from PubChem (CID 23584778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).