N-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylsulfonylaniline

C16H27N3O2S — CID 71978131

IUPACN-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylsulfonylaniline
SMILESCCN1CCN(C(C)CNc2ccccc2S(C)(=O)=O)CC1
InChIInChI=1S/C16H27N3O2S/c1-4-18-9-11-19(12-10-18)14(2)13-17-15-7-5-6-8-16(15)22(3,20)21/h5-8,14,17H,4,9-13H2,1-3H3
InChIKeyBFTHCVATUVNOJU-UHFFFAOYSA-N
MW325.48 g/mol
LogP1.53
Rot. Bonds6

About N-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylsulfonylaniline

N-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylsulfonylaniline (PubChem CID 71978131) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is N-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylsulfonylaniline.

Molecular Properties

Compound NameN-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylsulfonylaniline
PubChem CID71978131
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC NameN-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylsulfonylaniline
SMILESCCN1CCN(C(C)CNc2ccccc2S(C)(=O)=O)CC1
InChIInChI=1S/C16H27N3O2S/c1-4-18-9-11-19(12-10-18)14(2)13-17-15-7-5-6-8-16(15)22(3,20)21/h5-8,14,17H,4,9-13H2,1-3H3
InChIKeyBFTHCVATUVNOJU-UHFFFAOYSA-N
XLogP1.53
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-ethylpiperazin-1-yl)propyl]-2-nitroaniline
CID 60505922
N-(2-methylpropyl)-2-methylsulfonylaniline
CID 43388031
N-[(2R)-2-(4-ethylpiperazin-1-yl)propyl]-2-fluoro-3-methylbenzenesulfonamide
CID 99858315
N-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-2-fluoro-3-methylbenzenesulfonamide
CID 99858314
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylsulfonylaniline
CID 60856551
(2R)-1-(4-methylpiperidin-1-yl)-3-(2-methylsulfonylanilino)propan-2-ol
CID 97023768
4-methyl-1-N-(2-methylsulfonylphenyl)pentane-1,2-diamine
CID 107159362
N-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-3-methylbenzenesulfonamide
CID 99858304
2-[(2-methylsulfonylanilino)methyl]butanoic acid
CID 65223947
3-methylsulfonyl-N-(2-piperidin-1-ylpropyl)pyridin-2-amine
CID 114598706
2-ethylsulfonyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)aniline
CID 62994733
N-[2-(4-benzylpiperazin-1-yl)propyl]naphthalene-1-sulfonamide
CID 162364683

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylsulfonylaniline?
The IUPAC name of N-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylsulfonylaniline (CID 71978131) is N-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylsulfonylaniline.
What is the SMILES notation for N-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylsulfonylaniline?
The canonical SMILES for N-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylsulfonylaniline is CCN1CCN(C(C)CNc2ccccc2S(C)(=O)=O)CC1.
What is the InChIKey of N-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylsulfonylaniline?
The InChIKey is BFTHCVATUVNOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-4-18-9-11-19(12-10-18)14(2)13-17-15-7-5-6-8-16(15)22(3,20)21/h5-8,14,17H,4,9-13H2,1-3H3.
What are the key properties of N-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylsulfonylaniline?
N-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylsulfonylaniline has a molecular weight of 325.48 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylsulfonylaniline is sourced from PubChem (CID 71978131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).