sodium;tert-butyl piperazine-1-carboxylate;chloro-(4-methylphenyl)sulfonylazanide

C16H25ClN3NaO4S — CID 87877953

IUPACsodium;tert-butyl piperazine-1-carboxylate;chloro-(4-methylphenyl)sulfonylazanide
SMILESCC(C)(C)OC(=O)N1CCNCC1.Cc1ccc(S(=O)(=O)[N-]Cl)cc1.[Na+]
InChIInChI=1S/C9H18N2O2.C7H7ClNO2S.Na/c1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-6-2-4-7(5-3-6)12(10,11)9-8;/h10H,4-7H2,1-3H3;2-5H,1H3;/q;-1;+1
InChIKeyDZHMQHWNUKZDQM-UHFFFAOYSA-N
MW413.90 g/mol
LogP0.04
Rot. Bonds2

About sodium;tert-butyl piperazine-1-carboxylate;chloro-(4-methylphenyl)sulfonylazanide

sodium;tert-butyl piperazine-1-carboxylate;chloro-(4-methylphenyl)sulfonylazanide (PubChem CID 87877953) has the molecular formula C16H25ClN3NaO4S and a molecular weight of 413.90 g/mol. Its IUPAC name is sodium;tert-butyl piperazine-1-carboxylate;chloro-(4-methylphenyl)sulfonylazanide.

Molecular Properties

Compound Namesodium;tert-butyl piperazine-1-carboxylate;chloro-(4-methylphenyl)sulfonylazanide
PubChem CID87877953
Molecular FormulaC16H25ClN3NaO4S
Molecular Weight413.90 g/mol
Exact Mass413.12
IUPAC Namesodium;tert-butyl piperazine-1-carboxylate;chloro-(4-methylphenyl)sulfonylazanide
SMILESCC(C)(C)OC(=O)N1CCNCC1.Cc1ccc(S(=O)(=O)[N-]Cl)cc1.[Na+]
InChIInChI=1S/C9H18N2O2.C7H7ClNO2S.Na/c1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-6-2-4-7(5-3-6)12(10,11)9-8;/h10H,4-7H2,1-3H3;2-5H,1H3;/q;-1;+1
InChIKeyDZHMQHWNUKZDQM-UHFFFAOYSA-N
XLogP0.04
TPSA89.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylphenyl)sulfonyl piperazine-1-carboxylate
CID 174893703
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
tert-butyl 4-[(4-methylphenyl)sulfonyliminomethyl]piperazine-1-carboxylate
CID 175856555
butane;tert-butyl piperazine-1-carboxylate
CID 170170212
tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate;4-methylbenzenesulfonic acid
CID 138393747
tert-butyl piperazine-1-carboxylate;1-(trideuteriomethyl)piperazine
CID 159944699
tert-butyl 1,4-diazocane-1-carboxylate
CID 57366413
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
tert-butyl 4-(2-methylpropanoyl)piperazine-1-carboxylate;2-methyl-1-piperazin-1-ylpropan-1-one
CID 159250302
4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate
CID 89003645

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl piperazine-1-carboxylate;chloro-(4-methylphenyl)sulfonylazanide?
The IUPAC name of sodium;tert-butyl piperazine-1-carboxylate;chloro-(4-methylphenyl)sulfonylazanide (CID 87877953) is sodium;tert-butyl piperazine-1-carboxylate;chloro-(4-methylphenyl)sulfonylazanide.
What is the SMILES notation for sodium;tert-butyl piperazine-1-carboxylate;chloro-(4-methylphenyl)sulfonylazanide?
The canonical SMILES for sodium;tert-butyl piperazine-1-carboxylate;chloro-(4-methylphenyl)sulfonylazanide is CC(C)(C)OC(=O)N1CCNCC1.Cc1ccc(S(=O)(=O)[N-]Cl)cc1.[Na+].
What is the InChIKey of sodium;tert-butyl piperazine-1-carboxylate;chloro-(4-methylphenyl)sulfonylazanide?
The InChIKey is DZHMQHWNUKZDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2.C7H7ClNO2S.Na/c1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-6-2-4-7(5-3-6)12(10,11)9-8;/h10H,4-7H2,1-3H3;2-5H,1H3;/q;-1;+1.
What are the key properties of sodium;tert-butyl piperazine-1-carboxylate;chloro-(4-methylphenyl)sulfonylazanide?
sodium;tert-butyl piperazine-1-carboxylate;chloro-(4-methylphenyl)sulfonylazanide has a molecular weight of 413.90 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl piperazine-1-carboxylate;chloro-(4-methylphenyl)sulfonylazanide is sourced from PubChem (CID 87877953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).