4-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylaniline

C14H20BrN3O2S — CID 61114909

IUPAC4-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylaniline
SMILESNc1ccc(Br)cc1S(=O)(=O)N1CCN(CC2CC2)CC1
InChIInChI=1S/C14H20BrN3O2S/c15-12-3-4-13(16)14(9-12)21(19,20)18-7-5-17(6-8-18)10-11-1-2-11/h3-4,9,11H,1-2,5-8,10,16H2
InChIKeyCURGHDGIRPQPDO-UHFFFAOYSA-N
MW374.30 g/mol
LogP1.75
Rot. Bonds4

About 4-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylaniline

4-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylaniline (PubChem CID 61114909) has the molecular formula C14H20BrN3O2S and a molecular weight of 374.30 g/mol. Its IUPAC name is 4-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylaniline.

Molecular Properties

Compound Name4-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylaniline
PubChem CID61114909
Molecular FormulaC14H20BrN3O2S
Molecular Weight374.30 g/mol
Exact Mass373.05
IUPAC Name4-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylaniline
SMILESNc1ccc(Br)cc1S(=O)(=O)N1CCN(CC2CC2)CC1
InChIInChI=1S/C14H20BrN3O2S/c15-12-3-4-13(16)14(9-12)21(19,20)18-7-5-17(6-8-18)10-11-1-2-11/h3-4,9,11H,1-2,5-8,10,16H2
InChIKeyCURGHDGIRPQPDO-UHFFFAOYSA-N
XLogP1.75
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 51.75
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-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylaniline?
The IUPAC name of 4-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylaniline (CID 61114909) is 4-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylaniline.
What is the SMILES notation for 4-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylaniline?
The canonical SMILES for 4-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylaniline is Nc1ccc(Br)cc1S(=O)(=O)N1CCN(CC2CC2)CC1.
What is the InChIKey of 4-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylaniline?
The InChIKey is CURGHDGIRPQPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2S/c15-12-3-4-13(16)14(9-12)21(19,20)18-7-5-17(6-8-18)10-11-1-2-11/h3-4,9,11H,1-2,5-8,10,16H2.
What are the key properties of 4-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylaniline?
4-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylaniline has a molecular weight of 374.30 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylaniline is sourced from PubChem (CID 61114909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).