[7-amino-1-(4-chlorophenyl)sulfanylheptan-2-yl] carbamate;propane

C17H29ClN2O2S — CID 165397694

IUPAC[7-amino-1-(4-chlorophenyl)sulfanylheptan-2-yl] carbamate;propane
SMILESCCC.NCCCCCC(CSc1ccc(Cl)cc1)OC(N)=O
InChIInChI=1S/C14H21ClN2O2S.C3H8/c15-11-5-7-13(8-6-11)20-10-12(19-14(17)18)4-2-1-3-9-16;1-3-2/h5-8,12H,1-4,9-10,16H2,(H2,17,18);3H2,1-2H3
InChIKeyDRFQBVKDFGFRGD-UHFFFAOYSA-N
MW360.95 g/mol
LogP4.83
Rot. Bonds9

About [7-amino-1-(4-chlorophenyl)sulfanylheptan-2-yl] carbamate;propane

[7-amino-1-(4-chlorophenyl)sulfanylheptan-2-yl] carbamate;propane (PubChem CID 165397694) has the molecular formula C17H29ClN2O2S and a molecular weight of 360.95 g/mol. Its IUPAC name is [7-amino-1-(4-chlorophenyl)sulfanylheptan-2-yl] carbamate;propane.

Molecular Properties

Compound Name[7-amino-1-(4-chlorophenyl)sulfanylheptan-2-yl] carbamate;propane
PubChem CID165397694
Molecular FormulaC17H29ClN2O2S
Molecular Weight360.95 g/mol
Exact Mass360.16
IUPAC Name[7-amino-1-(4-chlorophenyl)sulfanylheptan-2-yl] carbamate;propane
SMILESCCC.NCCCCCC(CSc1ccc(Cl)cc1)OC(N)=O
InChIInChI=1S/C14H21ClN2O2S.C3H8/c15-11-5-7-13(8-6-11)20-10-12(19-14(17)18)4-2-1-3-9-16;1-3-2/h5-8,12H,1-4,9-10,16H2,(H2,17,18);3H2,1-2H3
InChIKeyDRFQBVKDFGFRGD-UHFFFAOYSA-N
XLogP4.83
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.95
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-amino-1-(4-chlorophenyl)sulfanylheptan-2-yl] carbamate;propane?
The IUPAC name of [7-amino-1-(4-chlorophenyl)sulfanylheptan-2-yl] carbamate;propane (CID 165397694) is [7-amino-1-(4-chlorophenyl)sulfanylheptan-2-yl] carbamate;propane.
What is the SMILES notation for [7-amino-1-(4-chlorophenyl)sulfanylheptan-2-yl] carbamate;propane?
The canonical SMILES for [7-amino-1-(4-chlorophenyl)sulfanylheptan-2-yl] carbamate;propane is CCC.NCCCCCC(CSc1ccc(Cl)cc1)OC(N)=O.
What is the InChIKey of [7-amino-1-(4-chlorophenyl)sulfanylheptan-2-yl] carbamate;propane?
The InChIKey is DRFQBVKDFGFRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S.C3H8/c15-11-5-7-13(8-6-11)20-10-12(19-14(17)18)4-2-1-3-9-16;1-3-2/h5-8,12H,1-4,9-10,16H2,(H2,17,18);3H2,1-2H3.
What are the key properties of [7-amino-1-(4-chlorophenyl)sulfanylheptan-2-yl] carbamate;propane?
[7-amino-1-(4-chlorophenyl)sulfanylheptan-2-yl] carbamate;propane has a molecular weight of 360.95 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-amino-1-(4-chlorophenyl)sulfanylheptan-2-yl] carbamate;propane is sourced from PubChem (CID 165397694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).