methyl 4-(5-amino-2-chlorophenyl)sulfonylpiperazine-1-carboxylate

C12H16ClN3O4S — CID 61125849

IUPACmethyl 4-(5-amino-2-chlorophenyl)sulfonylpiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(S(=O)(=O)c2cc(N)ccc2Cl)CC1
InChIInChI=1S/C12H16ClN3O4S/c1-20-12(17)15-4-6-16(7-5-15)21(18,19)11-8-9(14)2-3-10(11)13/h2-3,8H,4-7,14H2,1H3
InChIKeyNFRSKUDBQVSXTR-UHFFFAOYSA-N
MW333.80 g/mol
LogP0.99
Rot. Bonds2

About methyl 4-(5-amino-2-chlorophenyl)sulfonylpiperazine-1-carboxylate

methyl 4-(5-amino-2-chlorophenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 61125849) has the molecular formula C12H16ClN3O4S and a molecular weight of 333.80 g/mol. Its IUPAC name is methyl 4-(5-amino-2-chlorophenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-amino-2-chlorophenyl)sulfonylpiperazine-1-carboxylate
PubChem CID61125849
Molecular FormulaC12H16ClN3O4S
Molecular Weight333.80 g/mol
Exact Mass333.06
IUPAC Namemethyl 4-(5-amino-2-chlorophenyl)sulfonylpiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(S(=O)(=O)c2cc(N)ccc2Cl)CC1
InChIInChI=1S/C12H16ClN3O4S/c1-20-12(17)15-4-6-16(7-5-15)21(18,19)11-8-9(14)2-3-10(11)13/h2-3,8H,4-7,14H2,1H3
InChIKeyNFRSKUDBQVSXTR-UHFFFAOYSA-N
XLogP0.99
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 59548944
4-chloro-3-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline
CID 61125223
methyl 4-(2-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 61125659
4-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
CID 28542859
methyl 4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818495
methyl 4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818496
tert-butyl 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylate
CID 58901777
methyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate
CID 110818577
1-(5-amino-2-chlorophenyl)sulfonylpiperidin-4-amine
CID 164885281
methyl 4-(4-fluoro-2-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818500
ethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 4089047
(3S)-1-(5-amino-2-chlorophenyl)sulfonylpyrrolidin-3-ol
CID 94895309

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-amino-2-chlorophenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of methyl 4-(5-amino-2-chlorophenyl)sulfonylpiperazine-1-carboxylate (CID 61125849) is methyl 4-(5-amino-2-chlorophenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(5-amino-2-chlorophenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for methyl 4-(5-amino-2-chlorophenyl)sulfonylpiperazine-1-carboxylate is COC(=O)N1CCN(S(=O)(=O)c2cc(N)ccc2Cl)CC1.
What is the InChIKey of methyl 4-(5-amino-2-chlorophenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is NFRSKUDBQVSXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4S/c1-20-12(17)15-4-6-16(7-5-15)21(18,19)11-8-9(14)2-3-10(11)13/h2-3,8H,4-7,14H2,1H3.
What are the key properties of methyl 4-(5-amino-2-chlorophenyl)sulfonylpiperazine-1-carboxylate?
methyl 4-(5-amino-2-chlorophenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 333.80 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-amino-2-chlorophenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 61125849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).