tert-butyl N-[2-[4-(3-amino-4-chlorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]sulfinylethyl]carbamate

C17H29ClN4O3S — CID 135198522

IUPACtert-butyl N-[2-[4-(3-amino-4-chlorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]sulfinylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCS(=O)N1CCN(C2=CC(N)C(Cl)C=C2)CC1
InChIInChI=1S/C17H29ClN4O3S/c1-17(2,3)25-16(23)20-6-11-26(24)22-9-7-21(8-10-22)13-4-5-14(18)15(19)12-13/h4-5,12,14-15H,6-11,19H2,1-3H3,(H,20,23)
InChIKeyRDHJKFZRKCPTCC-UHFFFAOYSA-N
MW404.96 g/mol
LogP1.18
Rot. Bonds5

About tert-butyl N-[2-[4-(3-amino-4-chlorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]sulfinylethyl]carbamate

tert-butyl N-[2-[4-(3-amino-4-chlorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]sulfinylethyl]carbamate (PubChem CID 135198522) has the molecular formula C17H29ClN4O3S and a molecular weight of 404.96 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(3-amino-4-chlorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]sulfinylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(3-amino-4-chlorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]sulfinylethyl]carbamate
PubChem CID135198522
Molecular FormulaC17H29ClN4O3S
Molecular Weight404.96 g/mol
Exact Mass404.16
IUPAC Nametert-butyl N-[2-[4-(3-amino-4-chlorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]sulfinylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCS(=O)N1CCN(C2=CC(N)C(Cl)C=C2)CC1
InChIInChI=1S/C17H29ClN4O3S/c1-17(2,3)25-16(23)20-6-11-26(24)22-9-7-21(8-10-22)13-4-5-14(18)15(19)12-13/h4-5,12,14-15H,6-11,19H2,1-3H3,(H,20,23)
InChIKeyRDHJKFZRKCPTCC-UHFFFAOYSA-N
XLogP1.18
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]carbamate;2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine
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tert-butyl N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
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tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
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tert-butyl N-[2-[1-(2-aminophenyl)piperidin-3-yl]ethyl]carbamate
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tert-butyl N-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]carbamate
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tert-butyl N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(3-amino-4-chlorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]sulfinylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(3-amino-4-chlorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]sulfinylethyl]carbamate (CID 135198522) is tert-butyl N-[2-[4-(3-amino-4-chlorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]sulfinylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(3-amino-4-chlorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]sulfinylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(3-amino-4-chlorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]sulfinylethyl]carbamate is CC(C)(C)OC(=O)NCCS(=O)N1CCN(C2=CC(N)C(Cl)C=C2)CC1.
What is the InChIKey of tert-butyl N-[2-[4-(3-amino-4-chlorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]sulfinylethyl]carbamate?
The InChIKey is RDHJKFZRKCPTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN4O3S/c1-17(2,3)25-16(23)20-6-11-26(24)22-9-7-21(8-10-22)13-4-5-14(18)15(19)12-13/h4-5,12,14-15H,6-11,19H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl N-[2-[4-(3-amino-4-chlorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]sulfinylethyl]carbamate?
tert-butyl N-[2-[4-(3-amino-4-chlorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]sulfinylethyl]carbamate has a molecular weight of 404.96 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(3-amino-4-chlorocyclohexa-1,5-dien-1-yl)piperazin-1-yl]sulfinylethyl]carbamate is sourced from PubChem (CID 135198522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).