ethyl (E)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-oxohept-4-enoate

C18H26N2O5S — CID 70271505

IUPACethyl (E)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-oxohept-4-enoate
SMILESCCOC(=O)C(C/C=C/C(C)=O)N(C(C)C)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C18H26N2O5S/c1-5-25-18(22)17(8-6-7-14(4)21)20(13(2)3)26(23,24)16-11-9-15(19)10-12-16/h6-7,9-13,17H,5,8,19H2,1-4H3/b7-6+
InChIKeyHLQQSSYZABNKSY-VOTSOKGWSA-N
MW382.48 g/mol
LogP2.13
Rot. Bonds9

About ethyl (E)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-oxohept-4-enoate

ethyl (E)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-oxohept-4-enoate (PubChem CID 70271505) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is ethyl (E)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-oxohept-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-oxohept-4-enoate
PubChem CID70271505
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Nameethyl (E)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-oxohept-4-enoate
SMILESCCOC(=O)C(C/C=C/C(C)=O)N(C(C)C)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C18H26N2O5S/c1-5-25-18(22)17(8-6-7-14(4)21)20(13(2)3)26(23,24)16-11-9-15(19)10-12-16/h6-7,9-13,17H,5,8,19H2,1-4H3/b7-6+
InChIKeyHLQQSSYZABNKSY-VOTSOKGWSA-N
XLogP2.13
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]acetate
CID 10663093
benzylbenzene;ethyl (2S,6S)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-[[2-(methoxycarbonylamino)acetyl]amino]heptanoate
CID 143782454
methyl 4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]-propan-2-ylsulfamoyl]benzoate
CID 59280277
methyl 2-[(4-aminophenyl)sulfonyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 62955213
methyl 3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]propanoate
CID 61114911
4-amino-N,N-di(propan-2-yl)benzenesulfonamide;4-nitro-N,N-di(propan-2-yl)benzenesulfonamide
CID 163672209
ethyl 2,5,9-trimethyldeca-3,4,6-trienoate
CID 173459966
4-amino-N-ethyl-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 61111847
(E)-5-(4-aminophenyl)sulfonyl-3-methylpent-3-en-2-one
CID 12781101
N-(4-aminophenyl)-4-methyl-N-propylbenzenesulfonamide
CID 63233552
ethyl (E)-4-[(4-chlorophenyl)sulfonyl-(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate
CID 67369690
ethyl N-(3-methylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 163464803

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-oxohept-4-enoate?
The IUPAC name of ethyl (E)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-oxohept-4-enoate (CID 70271505) is ethyl (E)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-oxohept-4-enoate.
What is the SMILES notation for ethyl (E)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-oxohept-4-enoate?
The canonical SMILES for ethyl (E)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-oxohept-4-enoate is CCOC(=O)C(C/C=C/C(C)=O)N(C(C)C)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of ethyl (E)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-oxohept-4-enoate?
The InChIKey is HLQQSSYZABNKSY-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-5-25-18(22)17(8-6-7-14(4)21)20(13(2)3)26(23,24)16-11-9-15(19)10-12-16/h6-7,9-13,17H,5,8,19H2,1-4H3/b7-6+.
What are the key properties of ethyl (E)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-oxohept-4-enoate?
ethyl (E)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-oxohept-4-enoate has a molecular weight of 382.48 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-6-oxohept-4-enoate is sourced from PubChem (CID 70271505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).