4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonyl-3-methylaniline

C15H23N3O2S — CID 61116607

IUPAC4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonyl-3-methylaniline
SMILESCc1cc(N)ccc1S(=O)(=O)N1CCN(CC2CC2)CC1
InChIInChI=1S/C15H23N3O2S/c1-12-10-14(16)4-5-15(12)21(19,20)18-8-6-17(7-9-18)11-13-2-3-13/h4-5,10,13H,2-3,6-9,11,16H2,1H3
InChIKeyMCNLTYPZGIWTBP-UHFFFAOYSA-N
MW309.43 g/mol
LogP1.29
Rot. Bonds4

About 4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonyl-3-methylaniline

4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonyl-3-methylaniline (PubChem CID 61116607) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is 4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonyl-3-methylaniline.

Molecular Properties

Compound Name4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonyl-3-methylaniline
PubChem CID61116607
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Name4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonyl-3-methylaniline
SMILESCc1cc(N)ccc1S(=O)(=O)N1CCN(CC2CC2)CC1
InChIInChI=1S/C15H23N3O2S/c1-12-10-14(16)4-5-15(12)21(19,20)18-8-6-17(7-9-18)11-13-2-3-13/h4-5,10,13H,2-3,6-9,11,16H2,1H3
InChIKeyMCNLTYPZGIWTBP-UHFFFAOYSA-N
XLogP1.29
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonyl-3-methylaniline?
The IUPAC name of 4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonyl-3-methylaniline (CID 61116607) is 4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonyl-3-methylaniline.
What is the SMILES notation for 4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonyl-3-methylaniline?
The canonical SMILES for 4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonyl-3-methylaniline is Cc1cc(N)ccc1S(=O)(=O)N1CCN(CC2CC2)CC1.
What is the InChIKey of 4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonyl-3-methylaniline?
The InChIKey is MCNLTYPZGIWTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-12-10-14(16)4-5-15(12)21(19,20)18-8-6-17(7-9-18)11-13-2-3-13/h4-5,10,13H,2-3,6-9,11,16H2,1H3.
What are the key properties of 4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonyl-3-methylaniline?
4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonyl-3-methylaniline has a molecular weight of 309.43 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonyl-3-methylaniline is sourced from PubChem (CID 61116607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).