methyl 2-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]acetate

C13H19N3O4S — CID 61140997

IUPACmethyl 2-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(S(=O)(=O)c2cccc(N)c2)CC1
InChIInChI=1S/C13H19N3O4S/c1-20-13(17)10-15-5-7-16(8-6-15)21(18,19)12-4-2-3-11(14)9-12/h2-4,9H,5-8,10,14H2,1H3
InChIKeyDYHKCUQBWMCISP-UHFFFAOYSA-N
MW313.38 g/mol
LogP-0.25
Rot. Bonds4

About methyl 2-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]acetate

methyl 2-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]acetate (PubChem CID 61140997) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 2-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]acetate
PubChem CID61140997
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Namemethyl 2-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(S(=O)(=O)c2cccc(N)c2)CC1
InChIInChI=1S/C13H19N3O4S/c1-20-13(17)10-15-5-7-16(8-6-15)21(18,19)12-4-2-3-11(14)9-12/h2-4,9H,5-8,10,14H2,1H3
InChIKeyDYHKCUQBWMCISP-UHFFFAOYSA-N
XLogP-0.25
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]-2-methoxyethanone
CID 61109396
3-[4-(3-methylbutyl)piperazin-1-yl]sulfonylaniline
CID 61141113
4-(3-aminophenyl)sulfonyl-N-ethylpiperazine-1-carboxamide
CID 61127355
ethane;methyl 2-[4-[(3-aminophenyl)methyl]piperidin-1-yl]acetate
CID 144936692
propan-2-yl 2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetate
CID 26011512
3-(azetidin-1-ylsulfonyl)aniline
CID 130546539
3-(azepan-1-ylsulfonyl)aniline
CID 5004919
tert-butyl 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetate
CID 8689315
[4-(3-aminophenyl)sulfonylpiperazin-1-yl]-cyclopropylmethanone
CID 61113905
3-(4-methylpiperidin-1-yl)sulfonylaniline
CID 3170436
tert-butyl 2-[4-[3-(2-oxoethyl)phenyl]sulfonylpiperazin-1-yl]acetate
CID 160624286
2-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid
CID 62825341

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]acetate (CID 61140997) is methyl 2-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]acetate is COC(=O)CN1CCN(S(=O)(=O)c2cccc(N)c2)CC1.
What is the InChIKey of methyl 2-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]acetate?
The InChIKey is DYHKCUQBWMCISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-20-13(17)10-15-5-7-16(8-6-15)21(18,19)12-4-2-3-11(14)9-12/h2-4,9H,5-8,10,14H2,1H3.
What are the key properties of methyl 2-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]acetate?
methyl 2-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]acetate has a molecular weight of 313.38 g/mol, XLogP of -0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]acetate is sourced from PubChem (CID 61140997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).