ethyl 2-[4-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]phenoxy]propanoate

C30H35N3O7S — CID 53257397

IUPACethyl 2-[4-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(c4ccccc4OC)CC3)c2)cc1
InChIInChI=1S/C30H35N3O7S/c1-5-39-30(35)22(3)40-24-13-11-23(12-14-24)31-41(36,37)25-15-10-21(2)26(20-25)29(34)33-18-16-32(17-19-33)27-8-6-7-9-28(27)38-4/h6-15,20,22,31H,5,16-19H2,1-4H3
InChIKeyIXAMCHLZECBEEU-UHFFFAOYSA-N
MW581.69 g/mol
LogP4.10
Rot. Bonds10

About ethyl 2-[4-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]phenoxy]propanoate

ethyl 2-[4-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]phenoxy]propanoate (PubChem CID 53257397) has the molecular formula C30H35N3O7S and a molecular weight of 581.69 g/mol. Its IUPAC name is ethyl 2-[4-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]phenoxy]propanoate
PubChem CID53257397
Molecular FormulaC30H35N3O7S
Molecular Weight581.69 g/mol
Exact Mass581.22
IUPAC Nameethyl 2-[4-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(c4ccccc4OC)CC3)c2)cc1
InChIInChI=1S/C30H35N3O7S/c1-5-39-30(35)22(3)40-24-13-11-23(12-14-24)31-41(36,37)25-15-10-21(2)26(20-25)29(34)33-18-16-32(17-19-33)27-8-6-7-9-28(27)38-4/h6-15,20,22,31H,5,16-19H2,1-4H3
InChIKeyIXAMCHLZECBEEU-UHFFFAOYSA-N
XLogP4.10
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.69
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-ethoxyphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 66580313
N-(4-tert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 53258173
N-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 66580425
N-cyclopropyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 35131778
4-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 71249741
3-(4-acetylpiperazine-1-carbonyl)-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 55347584
N-(4-ethoxyphenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 27670419
N-(4-fluorophenyl)-4-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 26556430
[4-(2-methoxyphenyl)piperazin-1-yl]-[2-methyl-5-(4-propoxyanilino)sulfanylphenyl]methanone
CID 146231513
3-[4-[(S)-hydroxy(phenyl)methyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 25350794
[5-(4-butoxyphenyl)-2-methylphenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 130280545
N-(4-butylphenyl)-4-methyl-3-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 53257718

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]phenoxy]propanoate?
The IUPAC name of ethyl 2-[4-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]phenoxy]propanoate (CID 53257397) is ethyl 2-[4-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]phenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(c4ccccc4OC)CC3)c2)cc1.
What is the InChIKey of ethyl 2-[4-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]phenoxy]propanoate?
The InChIKey is IXAMCHLZECBEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O7S/c1-5-39-30(35)22(3)40-24-13-11-23(12-14-24)31-41(36,37)25-15-10-21(2)26(20-25)29(34)33-18-16-32(17-19-33)27-8-6-7-9-28(27)38-4/h6-15,20,22,31H,5,16-19H2,1-4H3.
What are the key properties of ethyl 2-[4-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]phenoxy]propanoate?
ethyl 2-[4-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]phenoxy]propanoate has a molecular weight of 581.69 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]phenoxy]propanoate is sourced from PubChem (CID 53257397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).