ethyl N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate

C15H24N3O5S+ — CID 9081620

IUPACethyl N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate
SMILESCCOC(=O)Nc1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1OC
InChIInChI=1S/C15H23N3O5S/c1-4-23-15(19)16-13-11-12(5-6-14(13)22-3)24(20,21)18-9-7-17(2)8-10-18/h5-6,11H,4,7-10H2,1-3H3,(H,16,19)/p+1
InChIKeyKWJHREFZJPIEMK-UHFFFAOYSA-O
MW358.44 g/mol
LogP-0.22
Rot. Bonds5

About ethyl N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate

ethyl N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate (PubChem CID 9081620) has the molecular formula C15H24N3O5S+ and a molecular weight of 358.44 g/mol. Its IUPAC name is ethyl N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate
PubChem CID9081620
Molecular FormulaC15H24N3O5S+
Molecular Weight358.44 g/mol
Exact Mass358.14
IUPAC Nameethyl N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate
SMILESCCOC(=O)Nc1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1OC
InChIInChI=1S/C15H23N3O5S/c1-4-23-15(19)16-13-11-12(5-6-14(13)22-3)24(20,21)18-9-7-17(2)8-10-18/h5-6,11H,4,7-10H2,1-3H3,(H,16,19)/p+1
InChIKeyKWJHREFZJPIEMK-UHFFFAOYSA-O
XLogP-0.22
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 9081700
ethyl N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate
CID 7364113
N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-2-(2-methylphenyl)acetamide
CID 9081697
ethyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 8777810
1-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-3-propylthiourea
CID 8561853
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925
1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
CID 6952496
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide
CID 21174906
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide
CID 11936334
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 8902014
2-ethyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate?
The IUPAC name of ethyl N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate (CID 9081620) is ethyl N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate.
What is the SMILES notation for ethyl N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate?
The canonical SMILES for ethyl N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate is CCOC(=O)Nc1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1OC.
What is the InChIKey of ethyl N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate?
The InChIKey is KWJHREFZJPIEMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H23N3O5S/c1-4-23-15(19)16-13-11-12(5-6-14(13)22-3)24(20,21)18-9-7-17(2)8-10-18/h5-6,11H,4,7-10H2,1-3H3,(H,16,19)/p+1.
What are the key properties of ethyl N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate?
ethyl N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate has a molecular weight of 358.44 g/mol, XLogP of -0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate is sourced from PubChem (CID 9081620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).