ethyl 4-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)sulfamoyl]piperazine-1-carboxylate

C21H29N3O4S2 — CID 55861816

IUPACethyl 4-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)sulfamoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)N(CCc2ccccc2)Cc2ccc(C)s2)CC1
InChIInChI=1S/C21H29N3O4S2/c1-3-28-21(25)22-13-15-23(16-14-22)30(26,27)24(17-20-10-9-18(2)29-20)12-11-19-7-5-4-6-8-19/h4-10H,3,11-17H2,1-2H3
InChIKeyBFHWOWZZJHVVRJ-UHFFFAOYSA-N
MW451.61 g/mol
LogP3.12
Rot. Bonds8

About ethyl 4-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)sulfamoyl]piperazine-1-carboxylate

ethyl 4-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)sulfamoyl]piperazine-1-carboxylate (PubChem CID 55861816) has the molecular formula C21H29N3O4S2 and a molecular weight of 451.61 g/mol. Its IUPAC name is ethyl 4-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)sulfamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)sulfamoyl]piperazine-1-carboxylate
PubChem CID55861816
Molecular FormulaC21H29N3O4S2
Molecular Weight451.61 g/mol
Exact Mass451.16
IUPAC Nameethyl 4-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)sulfamoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)N(CCc2ccccc2)Cc2ccc(C)s2)CC1
InChIInChI=1S/C21H29N3O4S2/c1-3-28-21(25)22-13-15-23(16-14-22)30(26,27)24(17-20-10-9-18(2)29-20)12-11-19-7-5-4-6-8-19/h4-10H,3,11-17H2,1-2H3
InChIKeyBFHWOWZZJHVVRJ-UHFFFAOYSA-N
XLogP3.12
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
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CID 120559324
ethyl 4-[2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetyl]piperazine-1-carboxylate
CID 126018420
(2R)-2-(carbamoylamino)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)propanamide
CID 94797374
ethyl 2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]acetate
CID 3821334
2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-N-(propan-2-ylcarbamoyl)acetamide
CID 26651467
N-(2-aminoethyl)-2-(5-methylthiophen-2-yl)-N-(2-phenylethyl)acetamide
CID 120884702
N-(2-aminoethyl)-2-(5-methylthiophen-2-yl)-N-(2-phenylethyl)acetamide;hydrochloride
CID 120884701
3-amino-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)cyclopentane-1-carboxamide
CID 119691845
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563
2-[benzenesulfonyl(butyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4258115
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]ethanone
CID 24568161

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)sulfamoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)sulfamoyl]piperazine-1-carboxylate (CID 55861816) is ethyl 4-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)sulfamoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)sulfamoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)sulfamoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)N(CCc2ccccc2)Cc2ccc(C)s2)CC1.
What is the InChIKey of ethyl 4-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)sulfamoyl]piperazine-1-carboxylate?
The InChIKey is BFHWOWZZJHVVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S2/c1-3-28-21(25)22-13-15-23(16-14-22)30(26,27)24(17-20-10-9-18(2)29-20)12-11-19-7-5-4-6-8-19/h4-10H,3,11-17H2,1-2H3.
What are the key properties of ethyl 4-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)sulfamoyl]piperazine-1-carboxylate?
ethyl 4-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)sulfamoyl]piperazine-1-carboxylate has a molecular weight of 451.61 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)sulfamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 55861816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).