N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-1-(2-phenylethylsulfonyl)formamide

C18H25N3O4S — CID 113098055

IUPACN-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-1-(2-phenylethylsulfonyl)formamide
SMILESO=C(CNC(=O)S(=O)(=O)CCc1ccccc1)N1CCN(C2CC2)CC1
InChIInChI=1S/C18H25N3O4S/c22-17(21-11-9-20(10-12-21)16-6-7-16)14-19-18(23)26(24,25)13-8-15-4-2-1-3-5-15/h1-5,16H,6-14H2,(H,19,23)
InChIKeySYFXXWKMQGIUAJ-UHFFFAOYSA-N
MW379.48 g/mol
LogP0.66
Rot. Bonds6

About N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-1-(2-phenylethylsulfonyl)formamide

N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-1-(2-phenylethylsulfonyl)formamide (PubChem CID 113098055) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-1-(2-phenylethylsulfonyl)formamide.

Molecular Properties

Compound NameN-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-1-(2-phenylethylsulfonyl)formamide
PubChem CID113098055
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC NameN-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-1-(2-phenylethylsulfonyl)formamide
SMILESO=C(CNC(=O)S(=O)(=O)CCc1ccccc1)N1CCN(C2CC2)CC1
InChIInChI=1S/C18H25N3O4S/c22-17(21-11-9-20(10-12-21)16-6-7-16)14-19-18(23)26(24,25)13-8-15-4-2-1-3-5-15/h1-5,16H,6-14H2,(H,19,23)
InChIKeySYFXXWKMQGIUAJ-UHFFFAOYSA-N
XLogP0.66
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-1-(2-phenylethylsulfonyl)formamide?
The IUPAC name of N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-1-(2-phenylethylsulfonyl)formamide (CID 113098055) is N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-1-(2-phenylethylsulfonyl)formamide.
What is the SMILES notation for N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-1-(2-phenylethylsulfonyl)formamide?
The canonical SMILES for N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-1-(2-phenylethylsulfonyl)formamide is O=C(CNC(=O)S(=O)(=O)CCc1ccccc1)N1CCN(C2CC2)CC1.
What is the InChIKey of N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-1-(2-phenylethylsulfonyl)formamide?
The InChIKey is SYFXXWKMQGIUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c22-17(21-11-9-20(10-12-21)16-6-7-16)14-19-18(23)26(24,25)13-8-15-4-2-1-3-5-15/h1-5,16H,6-14H2,(H,19,23).
What are the key properties of N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-1-(2-phenylethylsulfonyl)formamide?
N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-1-(2-phenylethylsulfonyl)formamide has a molecular weight of 379.48 g/mol, XLogP of 0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-1-(2-phenylethylsulfonyl)formamide is sourced from PubChem (CID 113098055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).