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

C14H22N3O4S+ — CID 7364113

IUPACethyl N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate
SMILESCCOC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1
InChIInChI=1S/C14H21N3O4S/c1-3-21-14(18)15-12-4-6-13(7-5-12)22(19,20)17-10-8-16(2)9-11-17/h4-7H,3,8-11H2,1-2H3,(H,15,18)/p+1
InChIKeyDIWIINVZCQCQMG-UHFFFAOYSA-O
MW328.41 g/mol
LogP-0.23
Rot. Bonds4

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

ethyl N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate (PubChem CID 7364113) has the molecular formula C14H22N3O4S+ and a molecular weight of 328.41 g/mol. Its IUPAC name is ethyl N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate
PubChem CID7364113
Molecular FormulaC14H22N3O4S+
Molecular Weight328.41 g/mol
Exact Mass328.13
IUPAC Nameethyl N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate
SMILESCCOC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1
InChIInChI=1S/C14H21N3O4S/c1-3-21-14(18)15-12-4-6-13(7-5-12)22(19,20)17-10-8-16(2)9-11-17/h4-7H,3,8-11H2,1-2H3,(H,15,18)/p+1
InChIKeyDIWIINVZCQCQMG-UHFFFAOYSA-O
XLogP-0.23
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 6970253
2-(4-methylpiperazine-1,4-diium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 6971322
ethyl N-(4-propan-2-ylsulfonylphenyl)carbamate
CID 110778736
ethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate
CID 3125857
N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide
CID 2712580
2-(4-methylpiperazine-1,4-diium-1-yl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 6971312
ethyl N-[4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]carbamate
CID 28962185
ethyl N-[4-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]carbamate
CID 28962182
ethyl N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)carbamate
CID 9472159
ethyl 2-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]sulfanylacetate
CID 8604596
ethyl N-[[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]amino]carbamate
CID 171989433

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate?
The IUPAC name of ethyl N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate (CID 7364113) is ethyl N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate.
What is the SMILES notation for ethyl N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate?
The canonical SMILES for ethyl N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate is CCOC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1.
What is the InChIKey of ethyl N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate?
The InChIKey is DIWIINVZCQCQMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21N3O4S/c1-3-21-14(18)15-12-4-6-13(7-5-12)22(19,20)17-10-8-16(2)9-11-17/h4-7H,3,8-11H2,1-2H3,(H,15,18)/p+1.
What are the key properties of ethyl N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate?
ethyl N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate has a molecular weight of 328.41 g/mol, XLogP of -0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate is sourced from PubChem (CID 7364113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).