N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C16H32F3N5O2S — CID 109377731

IUPACN-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN(C)S(=O)(=O)CC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H32F3N5O2S/c1-5-20-15(21-8-7-9-22(4)27(25,26)6-2)24-12-10-23(11-13-24)14(3)16(17,18)19/h14H,5-13H2,1-4H3,(H,20,21)
InChIKeyMEYVVYJZNOSIPV-UHFFFAOYSA-N
MW415.53 g/mol
LogP1.19
Rot. Bonds8

About N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377731) has the molecular formula C16H32F3N5O2S and a molecular weight of 415.53 g/mol. Its IUPAC name is N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377731
Molecular FormulaC16H32F3N5O2S
Molecular Weight415.53 g/mol
Exact Mass415.22
IUPAC NameN-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN(C)S(=O)(=O)CC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H32F3N5O2S/c1-5-20-15(21-8-7-9-22(4)27(25,26)6-2)24-12-10-23(11-13-24)14(3)16(17,18)19/h14H,5-13H2,1-4H3,(H,20,21)
InChIKeyMEYVVYJZNOSIPV-UHFFFAOYSA-N
XLogP1.19
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377731) is N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CCCN(C)S(=O)(=O)CC)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is MEYVVYJZNOSIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32F3N5O2S/c1-5-20-15(21-8-7-9-22(4)27(25,26)6-2)24-12-10-23(11-13-24)14(3)16(17,18)19/h14H,5-13H2,1-4H3,(H,20,21).
What are the key properties of N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 415.53 g/mol, XLogP of 1.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109377731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).